Home The crystal structure of 5,10,15,20-tetrakis(4-(tert-butyl)phenyl)porphyrin-21,23-diido-κ4 N 4-naphthalocyanido-κ4 N 4-neodymium(IV) - chloroform (1/6) C114H90N12Cl18Nd
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The crystal structure of 5,10,15,20-tetrakis(4-(tert-butyl)phenyl)porphyrin-21,23-diido-κ4 N 4-naphthalocyanido-κ4 N 4-neodymium(IV) - chloroform (1/6) C114H90N12Cl18Nd

  • Yang Liguo ORCID logo EMAIL logo , Wang Xin , Fu Jiaqi and Ji Xinyu
Published/Copyright: November 1, 2022
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Zeitschrift für Kristallographie - New Crystal Structures
From the journal Zeitschrift für Kristallographie - New Crystal Structures Volume 238 Issue 1

Abstract

C114H90N12Cl18Nd, triclinic, P 1 ‾ (no. 2), a = 17.3389(7) Å, b = 18.7671(5) Å, c = 19.1454(8) Å, α = 79.600(3)°, β = 68.752(4)°, γ = 68.572(3)°, V = 5396.7(4) Å3, Z = 2, R gt (F) = 0.0722, wR ref (F 2) = 0.1979, T = 298 K.

CCDC no.: 2212926

The molecular structure is shown in two directions in the figure. Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters.

Table 1:

Data collection and handling.

Crystal: Green block
Size: 0.08 × 0.06 × 0.04 mm
Wavelength: CuKα radiation (1.54184 Å)
μ: 8.21 mm−1
Diffractometer, scan mode: Xcalibur, ω
θ max, completeness: 65.0°, >99%
N(hkl)measured, N(hkl)unique, R int: 32924, 18316, 0.070
Criterion for I obs, N(hkl)gt: I obs > 2 σ(I obs), 15648
N(param)refined: 1346
Programs: Bruker [1], SHELX [2, 3]
Table 2:

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2).

Atom x y z U iso*/U eq
Nd1 0.36103 (2) 0.69858 (2) 0.35658 (2) 0.00916 (11)
N1 0.3572 (3) 0.7868 (3) 0.2426 (3) 0.0136 (9)
N2 0.3781 (3) 0.6021 (3) 0.2696 (3) 0.0122 (8)
N3 0.2067 (3) 0.7526 (3) 0.3573 (3) 0.0132 (9)
N4 0.3110 (3) 0.5860 (3) 0.4264 (3) 0.0135 (9)
N5 0.2723 (3) 0.7660 (3) 0.4743 (3) 0.0132 (9)
N6 0.4534 (3) 0.6165 (3) 0.4383 (3) 0.0118 (8)
N7 0.4251 (3) 0.7972 (3) 0.3586 (3) 0.0124 (8)
N8 0.5206 (3) 0.6326 (3) 0.2820 (3) 0.0134 (9)
N9 0.3433 (3) 0.5757 (3) 0.5422 (3) 0.0148 (9)
N10 0.5924 (3) 0.6358 (3) 0.3687 (3) 0.0140 (9)
N11 0.5051 (3) 0.6148 (3) 0.1652 (3) 0.0146 (9)
N12 0.2546 (3) 0.5580 (3) 0.3392 (3) 0.0139 (9)
C1 0.4433 (5) 0.9270 (4) 0.7262 (4) 0.0279 (14)
C2 0.1176 (5) 0.8365 (4) −0.0435 (4) 0.0285 (14)
C3 0.7385 (5) 0.9476 (5) −0.0174 (4) 0.0348 (16)
C4 −0.1792 (5) 0.7260 (5) 0.7447 (4) 0.0382 (17)
C5 0.3126 (4) 0.5654 (3) 0.2023 (3) 0.0152 (10)
C6 0.3891 (4) 0.5790 (3) 0.1508 (3) 0.0139 (10)
C7 0.4676 (4) 0.5958 (3) 0.5568 (3) 0.0147 (10)
C8 0.5849 (4) 0.6201 (3) 0.6101 (3) 0.0170 (11)
C9 0.5139 (4) 0.5949 (3) 0.6606 (3) 0.0158 (11)
C10 0.5982 (4) 0.6285 (3) 0.5319 (3) 0.0156 (11)
H10 0.646268 0.641223 0.498492 0.019*
C11 0.6373 (4) 0.6272 (3) 0.1724 (3) 0.0154 (10)
C12 0.3834 (4) 0.8066 (3) 0.4951 (3) 0.0156 (10)
C13 0.4556 (4) 0.5814 (3) 0.6315 (3) 0.0145 (10)
H13 0.410651 0.563174 0.662862 0.017*
C14 0.5400 (4) 0.6177 (3) 0.5061 (3) 0.0127 (10)
C15 0.6634 (4) 0.6333 (3) 0.2326 (3) 0.0150 (10)
C16 0.5484 (4) 0.6253 (3) 0.2068 (3) 0.0130 (10)
C17 0.5525 (4) 0.8586 (3) 0.1640 (3) 0.0156 (11)
C18 0.2087 (4) 0.5217 (3) 0.4728 (3) 0.0147 (10)
C19 0.2332 (4) 0.5299 (3) 0.5331 (3) 0.0138 (10)
C20 0.2272 (4) 0.7793 (3) 0.2220 (3) 0.0140 (10)
C21 0.3481 (4) 0.8194 (3) 0.1246 (3) 0.0182 (11)
H21 0.328056 0.826648 0.084064 0.022*
C22 0.0663 (4) 0.7469 (4) 0.3955 (3) 0.0185 (11)
H22 0.013124 0.741177 0.426253 0.022*
C23 0.3111 (4) 0.5771 (3) 0.2767 (3) 0.0130 (10)
C24 0.2606 (4) 0.5568 (3) 0.4071 (3) 0.0124 (10)
C25 0.4107 (4) 0.5740 (3) 0.0751 (3) 0.0157 (11)
H25 0.462653 0.580233 0.041824 0.019*
C26 0.4151 (4) 0.5961 (3) 0.5120 (3) 0.0140 (10)
C27 0.2559 (4) 0.5473 (3) 0.1795 (3) 0.0175 (11)
H27 0.207658 0.535709 0.214174 0.021*
C28 0.5175 (4) 0.8309 (3) 0.3978 (3) 0.0192 (11)
H28 0.542684 0.839956 0.429235 0.023*
C29 0.4204 (4) 0.8326 (3) 0.1241 (3) 0.0188 (11)
H29 0.459039 0.850637 0.083345 0.023*
C30 0.2442 (4) 0.7960 (4) 0.5939 (3) 0.0192 (11)
H30 0.251091 0.809727 0.635014 0.023*
C31 0.3006 (4) 0.5664 (3) 0.5013 (3) 0.0123 (10)
C32 0.4031 (4) 0.8350 (3) 0.5531 (3) 0.0171 (11)
C33 0.1751 (4) 0.7791 (4) 0.5938 (3) 0.0202 (12)
H33 0.125815 0.778651 0.634961 0.024*
C34 0.4870 (4) 0.8266 (3) 0.2226 (3) 0.0169 (10)
C35 0.4290 (4) 0.6010 (3) 0.1958 (3) 0.0117 (10)
C36 0.1883 (4) 0.7924 (3) 0.1616 (3) 0.0151 (10)
C37 0.5464 (4) 0.8364 (4) 0.3217 (4) 0.0199 (12)
H37 0.595119 0.849755 0.291062 0.024*
C38 0.5296 (4) 0.6260 (3) 0.4321 (3) 0.0128 (10)
C39 0.0465 (4) 0.7461 (3) 0.5533 (3) 0.0151 (11)
C40 0.6374 (4) 0.6378 (4) 0.6415 (4) 0.0220 (12)
H40 0.684395 0.653234 0.609931 0.026*
C41 0.7008 (4) 0.8444 (4) 0.0827 (4) 0.0257 (13)
H41 0.759664 0.814709 0.068310 0.031*
C42 0.3515 (4) 0.5591 (3) 0.0492 (3) 0.0180 (11)
C43 0.4398 (4) 0.8083 (3) 0.4209 (3) 0.0150 (10)
C44 0.4050 (4) 0.9100 (3) 0.5459 (3) 0.0213 (12)
H44 0.396663 0.941503 0.504019 0.026*
C45 0.1915 (4) 0.7618 (3) 0.5183 (3) 0.0159 (10)
C46 0.4994 (4) 0.5891 (4) 0.7384 (3) 0.0204 (12)
H46 0.454283 0.571913 0.771173 0.024*
C47 0.4297 (4) 0.8180 (3) 0.6721 (3) 0.0200 (12)
H47 0.437333 0.786761 0.714379 0.024*
C48 0.7457 (4) 0.6357 (3) 0.2208 (3) 0.0181 (11)
H48 0.762732 0.638623 0.260790 0.022*
C49 0.3084 (4) 0.7919 (3) 0.1997 (3) 0.0142 (10)
C50 0.1495 (4) 0.4864 (3) 0.4822 (3) 0.0152 (11)
H50 0.138087 0.477786 0.441139 0.018*
C51 0.1055 (4) 0.4630 (3) 0.5563 (3) 0.0180 (11)
C52 0.1300 (4) 0.7490 (3) 0.4941 (3) 0.0167 (11)
C53 0.4870 (4) 0.8174 (3) 0.2976 (3) 0.0157 (10)
C54 0.1362 (4) 0.7473 (3) 0.4192 (3) 0.0146 (10)
C55 0.4170 (4) 0.7898 (3) 0.6159 (3) 0.0169 (11)
H55 0.417968 0.739296 0.620791 0.020*
C56 0.5877 (4) 0.6349 (3) 0.3008 (3) 0.0115 (10)
C57 0.0933 (4) 0.7566 (4) 0.3195 (3) 0.0202 (12)
H57 0.061743 0.759255 0.288262 0.024*
C58 0.6920 (4) 0.6236 (4) 0.1008 (3) 0.0188 (11)
H58 0.674365 0.618376 0.062077 0.023*
C59 0.1940 (4) 0.5061 (3) 0.6055 (3) 0.0168 (11)
H59 0.211470 0.510254 0.644662 0.020*
C60 0.1262 (4) 0.4749 (3) 0.6187 (3) 0.0179 (11)
C61 0.0764 (4) 0.4571 (4) 0.6922 (4) 0.0231 (12)
H61 0.089003 0.464910 0.732961 0.028*
C62 0.1803 (4) 0.7619 (3) 0.2960 (3) 0.0135 (10)
C63 0.0297 (4) 0.6767 (4) 0.5736 (4) 0.0218 (12)
H63 0.067857 0.633801 0.546609 0.026*
C64 0.5260 (4) 0.9309 (4) 0.1303 (3) 0.0194 (11)
H64 0.467446 0.961322 0.146937 0.023*
C65 0.6746 (4) 0.9150 (4) 0.0463 (3) 0.0220 (12)
C66 0.4310 (4) 0.8935 (4) 0.6651 (4) 0.0218 (12)
C67 0.1362 (4) 0.8226 (4) 0.0314 (4) 0.0227 (12)
C68 0.5854 (4) 0.9589 (4) 0.0721 (4) 0.0235 (12)
H68 0.565886 1.007455 0.049792 0.028*
C69 0.1960 (5) 0.7536 (4) 0.0447 (4) 0.0275 (13)
H69 0.219336 0.715732 0.010445 0.033*
C70 0.2733 (4) 0.5467 (4) 0.1010 (3) 0.0195 (11)
C71 0.3060 (4) 0.7889 (3) 0.5184 (3) 0.0149 (10)
C72 −0.0434 (4) 0.6706 (4) 0.6336 (4) 0.0270 (13)
H72 −0.053327 0.623705 0.645666 0.032*
C73 −0.1016 (4) 0.7328 (4) 0.6755 (4) 0.0275 (14)
C74 0.4254 (4) 0.8134 (3) 0.1990 (3) 0.0154 (10)
C75 0.6403 (4) 0.8170 (4) 0.1410 (4) 0.0230 (12)
H75 0.659835 0.769394 0.164792 0.028*
C76 0.5509 (5) 0.6084 (4) 0.7665 (4) 0.0258 (13)
H76 0.539650 0.605522 0.818035 0.031*
C77 0.8033 (4) 0.6338 (4) 0.1465 (4) 0.0216 (12)
C78 0.4193 (5) 0.9372 (4) 0.6011 (4) 0.0246 (13)
H78 0.421039 0.986964 0.594835 0.030*
C79 −0.0099 (4) 0.4154 (4) 0.6440 (4) 0.0281 (14)
H79 −0.055164 0.396142 0.652800 0.034*
C80 0.0094 (5) 0.4283 (4) 0.7047 (4) 0.0281 (14)
H80 −0.022978 0.417435 0.753539 0.034*
C81 0.3656 (4) 0.5598 (4) −0.0290 (3) 0.0218 (12)
H81 0.416765 0.566342 −0.063680 0.026*
C82 0.0377 (4) 0.4311 (4) 0.5714 (4) 0.0231 (12)
H82 0.025410 0.420625 0.531691 0.028*
C83 0.2220 (5) 0.7391 (4) 0.1074 (4) 0.0260 (13)
H83 0.263347 0.692239 0.113486 0.031*
C84 0.6205 (5) 0.6325 (4) 0.7178 (4) 0.0251 (13)
H84 0.655565 0.645010 0.737299 0.030*
C85 0.3056 (5) 0.5511 (4) −0.0538 (4) 0.0276 (14)
H85 0.315625 0.552807 −0.105105 0.033*
C86 0.1251 (4) 0.8614 (4) 0.1502 (4) 0.0211 (12)
H86 0.099398 0.898170 0.185810 0.025*
C87 0.1002 (4) 0.8757 (4) 0.0865 (4) 0.0239 (13)
H87 0.058186 0.922124 0.080355 0.029*
C88 0.7774 (4) 0.6278 (4) 0.0855 (3) 0.0230 (12)
C89 −0.0146 (4) 0.8097 (4) 0.5927 (4) 0.0272 (14)
H89 −0.006571 0.857306 0.578822 0.033*
C90 0.8887 (4) 0.6394 (4) 0.1288 (4) 0.0299 (14)
H90 0.906686 0.644314 0.167430 0.036*
C91 0.2126 (4) 0.5364 (4) 0.0734 (4) 0.0239 (13)
H91 0.162112 0.527475 0.106791 0.029*
C92 0.2283 (5) 0.5395 (4) −0.0028 (4) 0.0278 (14)
H92 0.187715 0.533974 −0.020709 0.033*
C93 −0.0873 (5) 0.8032 (4) 0.6523 (4) 0.0330 (16)
H93 −0.127386 0.846689 0.677436 0.040*
C94 0.9437 (5) 0.6377 (5) 0.0573 (4) 0.0392 (17)
H94 0.999231 0.640105 0.047780 0.047*
C95 0.8364 (5) 0.6272 (5) 0.0113 (4) 0.0333 (15)
H95 0.819702 0.623154 −0.028481 0.040*
C96 0.9178 (5) 0.6324 (5) −0.0029 (4) 0.0400 (17)
H96 0.955568 0.632378 −0.051924 0.048*
C97 0.1986 (6) 0.6403 (4) 0.7388 (4) 0.0373 (16)
H97 0.223305 0.640618 0.683891 0.045*
C98 0.5341 (5) 0.7194 (4) 0.9747 (4) 0.0366 (17)
H98 0.516253 0.711794 1.029521 0.044*
C99 0.0929 (8) 0.9673 (6) 0.6733 (6) 0.067 (2)
H99 0.118621 0.939022 0.627550 0.080*
C100 0.7741 (6) 0.0564 (5) 0.6224 (6) 0.051 (2)
H100 0.742422 0.111576 0.621289 0.061*
C101 0.1083 (12) 0.1790 (12) 0.7793 (10) 0.111 (4)
H101 0.097594 0.154961 0.743918 0.133*
C102 0.2435 (11) 0.1791 (12) 0.5053 (16) 0.173 (9)
H102 0.241590 0.160395 0.461570 0.208*
C1A 0.5233 (6) 0.9549 (5) 0.6915 (5) 0.0402 (17)
H1A1 0.528536 0.979518 0.728664 0.060*
H1A2 0.515927 0.990730 0.649888 0.060*
H1A3 0.575337 0.911908 0.674474 0.060*
C2A 0.3606 (6) 0.9963 (5) 0.7557 (4) 0.0380 (17)
H2A1 0.310215 0.979608 0.775920 0.057*
H2A2 0.353731 1.033896 0.715179 0.057*
H2A3 0.366382 1.018377 0.794218 0.057*
C3A 0.4555 (6) 0.8710 (5) 0.7911 (4) 0.0402 (18)
H3A1 0.404887 0.854877 0.814039 0.060*
H3A2 0.463108 0.894969 0.827239 0.060*
H3A3 0.506382 0.827213 0.773408 0.060*
C1B 0.0531 (6) 0.9166 (5) −0.0506 (5) 0.045 (2)
H1B1 0.078817 0.954420 −0.051790 0.067*
H1B2 0.000332 0.923616 −0.008470 0.067*
H1B3 0.039658 0.922039 −0.096155 0.067*
C2B 0.2034 (6) 0.8312 (5) −0.1080 (4) 0.0422 (18)
H2B1 0.245883 0.781648 −0.104857 0.063*
H2B2 0.225147 0.870214 −0.104510 0.063*
H2B3 0.192934 0.838280 −0.155142 0.063*
C3B 0.0788 (6) 0.7766 (5) −0.0489 (5) 0.0379 (17)
H3B1 0.061853 0.788163 −0.093211 0.057*
H3B2 0.028363 0.777750 −0.005415 0.057*
H3B3 0.121859 0.726496 −0.051251 0.057*
C1C 0.7070 (6) 0.9681 (5) −0.0863 (4) 0.0450 (19)
H1C1 0.647785 1.002500 −0.072515 0.068*
H1C2 0.709642 0.922270 −0.103874 0.068*
H1C3 0.744001 0.992426 −0.125351 0.068*
C2C 0.8306 (6) 0.8894 (6) −0.0402 (5) 0.055 (2)
H2C1 0.867726 0.909946 −0.083137 0.082*
H2C2 0.828480 0.842940 −0.052612 0.082*
H2C3 0.853505 0.878666 0.000648 0.082*
C3C 0.7387 (7) 1.0196 (6) 0.0064 (5) 0.052 (2)
H3C1 0.755002 1.008188 0.051088 0.079*
H3C2 0.681327 1.057027 0.016265 0.079*
H3C3 0.780075 1.039402 −0.032910 0.079*
C1D −0.1714 (6) 0.7550 (7) 0.8116 (5) 0.059 (2)
H1D1 −0.112721 0.731442 0.813390 0.089*
H1D2 −0.211662 0.741982 0.857498 0.089*
H1D3 −0.184887 0.809687 0.805623 0.089*
C2D −0.1800 (6) 0.6436 (6) 0.7642 (6) 0.057 (2)
H2D1 −0.180098 0.623429 0.721607 0.085*
H2D2 −0.231515 0.642830 0.805777 0.085*
H2D3 −0.128860 0.612741 0.777531 0.085*
C3D −0.2648 (5) 0.7778 (6) 0.7309 (5) 0.050 (2)
H3D1 −0.266747 0.830297 0.724746 0.075*
H3D2 −0.313700 0.771933 0.773032 0.075*
H3D3 −0.267605 0.763663 0.686357 0.075*
Cl10 0.23828 (18) 0.69775 (12) 0.76963 (12) 0.0540 (6)
Cl12 0.08488 (19) 0.6757 (2) 0.76265 (19) 0.0853 (10)
Cl14 0.44144 (15) 0.74288 (13) 0.94702 (11) 0.0535 (6)
Cl15 0.5814 (2) 0.79173 (15) 0.94806 (15) 0.0774 (10)
Cl13 0.61161 (12) 0.63215 (10) 0.93565 (9) 0.0351 (4)
Cl18 0.0272 (3) 0.9201 (2) 0.7414 (2) 0.0941 (10)
Cl16 0.1793 (3) 0.9666 (2) 0.7012 (3) 0.0993 (11)
Cl17 0.0323 (2) 1.06064 (19) 0.6517 (2) 0.0919 (10)
Cl4 0.1976 (5) 0.2106 (4) 0.7298 (4) 0.190 (3)
Cl6 0.0117 (2) 0.2522 (2) 0.8195 (2) 0.0840 (9)
Cl7 0.2224 (6) 0.1094 (4) 0.5611 (4) 0.213 (4)
Cl8 0.1775 (3) 0.2567 (4) 0.5000 (4) 0.201 (4)
Cl5 0.1362 (3) 0.1083 (4) 0.8478 (3) 0.158 (2)
Cl11 0.23617 (19) 0.54596 (11) 0.77427 (13) 0.0559 (6)
Cl9 0.3537 (2) 0.1580 (3) 0.4743 (3) 0.1294 (19)
Cl1Aa 0.8046 (4) 0.0302 (2) 0.7032 (2) 0.0873 (16)
Cl2Aa 0.8687 (3) 0.0362 (3) 0.5440 (2) 0.0937 (18)
Cl3Aa 0.7064 (3) 0.0078 (2) 0.6237 (4) 0.105 (2)
Cl1Bb 0.7462 (14) 0.0168 (8) 0.7144 (8) 0.102 (6)
Cl2Bb 0.8740 (10) 0.0502 (8) 0.5845 (13) 0.099 (5)
Cl3Bb 0.7481 (11) 0.0050 (9) 0.5700 (11) 0.087 (4)

  1. aOccupancy: 0.778 (6), bOccupancy: 0.222 (6).

Source of material

A mixture of naphthalocyanide (298 mg, 0.72 mmol), Nd(acac)3 (45 mg, 0.11 mmol), tetrakis(4-tert-butylphenyl)-porphyrin and DBU (0.4 ml, 2.50 mmol) in n-pentanol (2 ml) was refluxed under a blanket of nitrogen for 9 h. The reaction mixture was allowed to cool in air and then methanol (20 ml) was added. The resulting solution was stirred for 2 h and filtered. The residue was washed with methanol and then dried. The crude product was purified by column chromatography with CHCl3/MeOH (90:10) as eluent and the blue band containing the title complex was collected. Repeat chromatography followed by recrystallization from CHCl3 and MeOH gave the pure target compound Nd(por) (napc)] as a black powder with the yield of 120 mg, 42%.

Experimental details

The C-bound H atoms were geometrically placed (C—H = 0.95–0.98 Å) and refined as riding with U iso(H) = 1.2–1.5 U eq(C) [1], [2], [3].

Comment

Porphyrins (pors) and phthalocyanines (pcs) are π-conjugated systems with cyclic tetrapyrrole skelecton, which can accommodate metal ions in the central cavity forming various complexes. In particular, rare earth metal ions can bind two tetrapyrrole ligands together via octa-coordination producing a unique family of sandwich-type complexes. The typical molecular characters include the free rotation of the adjacent macrocycles, the strong intramolecular interactions, multi-reversible and stable oxidation states. The ligand field with C4 symmetry as well as the ease in the chemical modification in the molecular structure, render these advanced molecular materials as proto-type molecules in the field of molecular machines, spectroscopy and electrochemistry, single-molecule magnets, chirality, field effect transistor, and liquid crystals [4], [5], [6], [7], [8].

As shown in Figure 1, the compound 1 crystallizes in the triclinic space group P 1 ‾ with two formula units in the unit cell. Complex 1 is composed of one porphyrin ligand, one naphthalocyanide ligand and one Nd metal atom. The neodymium center is octahedrally coordinated by four isoindole nitrogen atoms of the Pc ring and four pyrrole nitrogen atoms of the porphyrin ring. The twist angle between the prophyrin ring and napc ring was found to be 43.17°, which is similar than that of (pc)Dy(tclpp) (tclpp = 5,10,15,20-tetrakis- (4-chlorophenyl)porphyrinate), showing that the coordination polyhedron is essentially a square antiprism in these neutral double-decker complexes. The Nd center lies at 1.358 and 1.595 Å to the N4 mean planes of pc and por respectively, giving a ring-to-ring seperation of 2.953 Å. Bond lengths and angles are all in the expected ranges [9, 10].

Corresponding author: Yang Liguo, College of Chemistry and Environmental Engineering, Anyang Institute of Technology, Anyang 455000, Henan, P.R. China, E-mail:

Funding source: Nature Science Foundation of Henan Province http://dx.doi.org/10.13039/501100006407

Award Identifier / Grant number: 202300410010

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: This work was funded by Nature Science Foundation of Henan Province (202300410010).

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Received: 2022-08-08
Accepted: 2022-10-14
Published Online: 2022-11-01
Published in Print: 2023-01-27

© 2022 the author(s), published by De Gruyter, Berlin/Boston

This work is licensed under the Creative Commons Attribution 4.0 International License.

Articles in the same Issue

  1. Frontmatter
  2. New Crystal Structures
  3. Crystal structure of undecacalcium decaarsenide, Ca11As10
  4. Crystal structure of catena-poly[diiodido-(μ2-1,5-dimethyl-2-phenyl-4-((pyridin-4- ylmethylene)amino)-1,2-dihydro-3H -pyrazol-3-one-κ2 N: O)zinc(II)], C17H16I2N4OZn
  5. The crystal structure of 5,10,15,20-tetrakis(4-(tert-butyl)phenyl)porphyrin-21,23-diido-κ4 N 4-naphthalocyanido-κ4 N 4-neodymium(IV) - chloroform (1/6) C114H90N12Cl18Nd
  6. The crystal structure of 1-(4-bromophenyl)-3-(2-chlorobenzyl)urea, C14H12BrClN2O
  7. Crystal structure of bis[benzyl(methyl)carbamodithioato-κ 2 S,S′]-di-n-butyltin(IV), C26H38N2S4Sn
  8. Crystal structure of (E)-3-(2-(4-(diethylamino)-2-hydroxystyryl)-3,3-dimethyl-3H-indol-1-ium-1-yl)propane-1-sulfonate – methanol (1/2), C25H32N2O4S⋅2CH3OH
  9. Synthesis and crystal structure of {(N′,N″-(((ethane-1,2-diylbis(oxy))bis(2,1-phenylene))-bis(methaneylylidene))bis(2-hydroxybenzohydrazonato)-κ6 N 2 O 4}copper(II), C30H24CuN4O6
  10. The crystal structure of ((E)-2,4-dibromo-6-(((5-(nitro)-2-oxidophenyl)imino)methyl)phenolato-κ 3 N,O,O′)tris(pyridine-κN)manganese(II), C28H21Br2MnN5O4
  11. Synthesis and crystal structure of 1-((3R,10S,13R,17S)-10,13-dimethyl-3-(p-tolylamino)hexadecahydro-1H-cyclopenta-[a]phenanthren-17-yl)ethan-1-one, C28H41NO
  12. The crystal structure of 3-nitrobenzene-1,2-dicarboxylic acid—pyrazine-2-carboxamide(1/1), C13H10N4O7
  13. Crystal structure of poly[tetrakis(μ3-2-aminonicotinato-κ3N,O,O′)-(μ2-oxalato-κ4 O,O′:O″,O′″)-(μ4-oxalato-κ6 N:N′:O,O′:O″,O′″)dicopper(I)-disamarium(III)], [SmCu(C6N2H5O2)2(C2O4)] n
  14. The crystal structure of 2,3,4-trihydroxybenzoic- acid—pyrazine-2-carboxamide—water (1/1/1), C12H13N3O7
  15. Crystal structure of N-ethyl-4-[3-(trifluoromethyl)-phenyl]piperazine-1-carbothioamide, C14H18F3N3S
  16. The crystal structure of 3-anilino-1,4-diphenyl-4H-1,2,4-triazol-1-ium iodide, C20H17N4I
  17. The crystal structure of (tris(2-benzimidazolylmethyl)amine)-benzoato-copper(II) perchlorate monohydrate, CuC31H28N7O7Cl
  18. Crystal structure of [2-hydroxy-3-methyl-benzoato-k1 O-triphenyltin(IV)], C26H22O3Sn
  19. Crystal structure of diaqua-bis(4-(hydroxymethyl)-benzoato-k1 O)zinc(II), C16H18O8Zn
  20. The crystal structure of dicarbonyl-(N-nitroso-N-oxido-phenylamine-κ 2 O,O)-rhodium(I), C8H5N2O4Rh
  21. The crystal structure of oxalic acid – 2-ethoxybenzamide (2/1), C20H24N2O8
  22. The crystal structure of ethyl 7-ethyl-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate, C10H15N5O2
  23. Crystal structure of poly[(N,N-dimethylacetamide-κO) (μ4-2-nitroisophthalato-κ 4 O:O′:O″:O′″)manganese(II)], C11H10N2O7Mn
  24. Crystal structure of 14-O-acetyldelcosine, C26H41NO8
  25. The crystal structure of poly[(1,10-phenanthroline-κ2 N,N′)-(μ 4-2-chlorobenzene-1,3-dicarboxylato-κ5 O:O′:O″:O‴) cadmium(II)] monohydrate, C20H13CdClN2O5
  26. Crystal structure of propane-1,3-diylbis(diphenylphosphine sulfide) ethanol solvate, C27H26P2S2
  27. Crystal structure of bis{[(4-diethylamino-2-hydroxy-benzylidene)-hydrazinocarbonylmethyl]-trimethylammonium} tetrabromozincate, C32H54N8O4ZnBr4
  28. Synthesis and crystal structure of dimethyl 2,2′-(2,5-bis(4-hydroxyphenyl)-2,5-dihydrofuran-3,4-diyl)dibenzoate, C34H30O7
  29. Synthesis and crystal structure of 2-(2-oxo-2-phenylethyl)-4H-chromen-4-one, C17H12O3
  30. The crystal structure of tetra(imidazole-κ1 N)zinc(II) μ2-oxido-hexaoxido-divanadium(VI) C12H16N8O6V2Zn
  31. Crystal structure of S-2-(1-(5-methylpyridin-2-ylamino)octyl)-3-hydroxynaphthalene-1,4-dione, C24H28N2O3
  32. Crystal structure of bis(μ2-5-chloro-2-oxido-N-(1-oxido-2-oxo-2-phenylethylidene)-benzohydrazonato-κ5 N,O,O′:N′,O′′)-oktakis(pyridine-κ1 N)trinickel(II) – methanol – pyridine (1/1/1) C76H65N13Cl2Ni3O9
  33. The crystal structure of methyl 3,5-diaminobenzoate, C8H10N2O2
  34. Crystal structure of 10-(9H-carbazol-9-yl)-5H-dibenzo[a,d][7]annelen-5-one, C27H17NO
  35. Crystal structure of ethyl 1-(2-hydroxyethyl)-4-((4-methoxyphenyl)amino)-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate, C16H20N2O5
  36. The crystal structure of 1-(4-bromophenyl)-3-cycloheptylurea, C14H19BrN2O
  37. The crystal structure of 1,4-bis(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)-3,6-bis ((4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylene)-1,4-dialuminacyclohexane – benzene (1/2), C50H72Al2B2O4
  38. Crystal structure of bis(μ 3-diphenylphosphinato)-tetrakis(μ 2-diphenylphosphinato)-bis(diphenylphosphinato)-bis(μ 2-hydroxo)dicopper(II)-ditin(IV), C104H100O18P8Cu2Sn2
  39. Crystal structure of 3-((3,4-dichloroisothiazol-5-yl)methoxy)benzo[d] isothiazole 1,1-dioxide, C11H6Cl2N2O3S2
  40. Synthesis and crystal structure of 2-(2-(2-fluorophenyl)-2-oxoethyl)-4H-chromen-4-one, C17H11FO3
  41. The crystal structure of tris(carbonyl)-bis(carbonyl)-[μ-propane-1,2- dithiolato]-(benzyldiphenylphosphine)diiron (Fe—Fe), C27H23Fe2O5PS2
  42. Crystal structure of 1-(2-(4-chlorophenethyl)-2-hydroxy-3,3-dimethylbutyl)-1H-1,2,4-triazol-4-ium nitrate, C16H23N4O4Cl
  43. The crystal structure of 3,3′-disulfanediyldi(1H-1,2,4-triazol-5-amine) monohydrate, C4H8N8OS2
  44. The crystal structure of trans-[bis(4-methylpyridine-κN)bis(quinoline-2-carboxylato- κ 2 N,O)cadmium(II)], C32H26CdN4O4
  45. The crystal structure of ethyl 2′-hydroxy-4′,6′-dimethoxy-3-(4-methoxynaphthalen-1-yl)-5-oxo-2,3,4,5-tetrahydro-[1,1′-biphenyl]-4-carboxylate, C28H28O7
https://doi.org/10.1515/ncrs-2022-0405
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Articles in the same Issue

  1. Frontmatter
  2. New Crystal Structures
  3. Crystal structure of undecacalcium decaarsenide, Ca11As10
  4. Crystal structure of catena-poly[diiodido-(μ2-1,5-dimethyl-2-phenyl-4-((pyridin-4- ylmethylene)amino)-1,2-dihydro-3H -pyrazol-3-one-κ2 N: O)zinc(II)], C17H16I2N4OZn
  5. The crystal structure of 5,10,15,20-tetrakis(4-(tert-butyl)phenyl)porphyrin-21,23-diido-κ4 N 4-naphthalocyanido-κ4 N 4-neodymium(IV) - chloroform (1/6) C114H90N12Cl18Nd
  6. The crystal structure of 1-(4-bromophenyl)-3-(2-chlorobenzyl)urea, C14H12BrClN2O
  7. Crystal structure of bis[benzyl(methyl)carbamodithioato-κ 2 S,S′]-di-n-butyltin(IV), C26H38N2S4Sn
  8. Crystal structure of (E)-3-(2-(4-(diethylamino)-2-hydroxystyryl)-3,3-dimethyl-3H-indol-1-ium-1-yl)propane-1-sulfonate – methanol (1/2), C25H32N2O4S⋅2CH3OH
  9. Synthesis and crystal structure of {(N′,N″-(((ethane-1,2-diylbis(oxy))bis(2,1-phenylene))-bis(methaneylylidene))bis(2-hydroxybenzohydrazonato)-κ6 N 2 O 4}copper(II), C30H24CuN4O6
  10. The crystal structure of ((E)-2,4-dibromo-6-(((5-(nitro)-2-oxidophenyl)imino)methyl)phenolato-κ 3 N,O,O′)tris(pyridine-κN)manganese(II), C28H21Br2MnN5O4
  11. Synthesis and crystal structure of 1-((3R,10S,13R,17S)-10,13-dimethyl-3-(p-tolylamino)hexadecahydro-1H-cyclopenta-[a]phenanthren-17-yl)ethan-1-one, C28H41NO
  12. The crystal structure of 3-nitrobenzene-1,2-dicarboxylic acid—pyrazine-2-carboxamide(1/1), C13H10N4O7
  13. Crystal structure of poly[tetrakis(μ3-2-aminonicotinato-κ3N,O,O′)-(μ2-oxalato-κ4 O,O′:O″,O′″)-(μ4-oxalato-κ6 N:N′:O,O′:O″,O′″)dicopper(I)-disamarium(III)], [SmCu(C6N2H5O2)2(C2O4)] n
  14. The crystal structure of 2,3,4-trihydroxybenzoic- acid—pyrazine-2-carboxamide—water (1/1/1), C12H13N3O7
  15. Crystal structure of N-ethyl-4-[3-(trifluoromethyl)-phenyl]piperazine-1-carbothioamide, C14H18F3N3S
  16. The crystal structure of 3-anilino-1,4-diphenyl-4H-1,2,4-triazol-1-ium iodide, C20H17N4I
  17. The crystal structure of (tris(2-benzimidazolylmethyl)amine)-benzoato-copper(II) perchlorate monohydrate, CuC31H28N7O7Cl
  18. Crystal structure of [2-hydroxy-3-methyl-benzoato-k1 O-triphenyltin(IV)], C26H22O3Sn
  19. Crystal structure of diaqua-bis(4-(hydroxymethyl)-benzoato-k1 O)zinc(II), C16H18O8Zn
  20. The crystal structure of dicarbonyl-(N-nitroso-N-oxido-phenylamine-κ 2 O,O)-rhodium(I), C8H5N2O4Rh
  21. The crystal structure of oxalic acid – 2-ethoxybenzamide (2/1), C20H24N2O8
  22. The crystal structure of ethyl 7-ethyl-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate, C10H15N5O2
  23. Crystal structure of poly[(N,N-dimethylacetamide-κO) (μ4-2-nitroisophthalato-κ 4 O:O′:O″:O′″)manganese(II)], C11H10N2O7Mn
  24. Crystal structure of 14-O-acetyldelcosine, C26H41NO8
  25. The crystal structure of poly[(1,10-phenanthroline-κ2 N,N′)-(μ 4-2-chlorobenzene-1,3-dicarboxylato-κ5 O:O′:O″:O‴) cadmium(II)] monohydrate, C20H13CdClN2O5
  26. Crystal structure of propane-1,3-diylbis(diphenylphosphine sulfide) ethanol solvate, C27H26P2S2
  27. Crystal structure of bis{[(4-diethylamino-2-hydroxy-benzylidene)-hydrazinocarbonylmethyl]-trimethylammonium} tetrabromozincate, C32H54N8O4ZnBr4
  28. Synthesis and crystal structure of dimethyl 2,2′-(2,5-bis(4-hydroxyphenyl)-2,5-dihydrofuran-3,4-diyl)dibenzoate, C34H30O7
  29. Synthesis and crystal structure of 2-(2-oxo-2-phenylethyl)-4H-chromen-4-one, C17H12O3
  30. The crystal structure of tetra(imidazole-κ1 N)zinc(II) μ2-oxido-hexaoxido-divanadium(VI) C12H16N8O6V2Zn
  31. Crystal structure of S-2-(1-(5-methylpyridin-2-ylamino)octyl)-3-hydroxynaphthalene-1,4-dione, C24H28N2O3
  32. Crystal structure of bis(μ2-5-chloro-2-oxido-N-(1-oxido-2-oxo-2-phenylethylidene)-benzohydrazonato-κ5 N,O,O′:N′,O′′)-oktakis(pyridine-κ1 N)trinickel(II) – methanol – pyridine (1/1/1) C76H65N13Cl2Ni3O9
  33. The crystal structure of methyl 3,5-diaminobenzoate, C8H10N2O2
  34. Crystal structure of 10-(9H-carbazol-9-yl)-5H-dibenzo[a,d][7]annelen-5-one, C27H17NO
  35. Crystal structure of ethyl 1-(2-hydroxyethyl)-4-((4-methoxyphenyl)amino)-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate, C16H20N2O5
  36. The crystal structure of 1-(4-bromophenyl)-3-cycloheptylurea, C14H19BrN2O
  37. The crystal structure of 1,4-bis(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)-3,6-bis ((4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylene)-1,4-dialuminacyclohexane – benzene (1/2), C50H72Al2B2O4
  38. Crystal structure of bis(μ 3-diphenylphosphinato)-tetrakis(μ 2-diphenylphosphinato)-bis(diphenylphosphinato)-bis(μ 2-hydroxo)dicopper(II)-ditin(IV), C104H100O18P8Cu2Sn2
  39. Crystal structure of 3-((3,4-dichloroisothiazol-5-yl)methoxy)benzo[d] isothiazole 1,1-dioxide, C11H6Cl2N2O3S2
  40. Synthesis and crystal structure of 2-(2-(2-fluorophenyl)-2-oxoethyl)-4H-chromen-4-one, C17H11FO3
  41. The crystal structure of tris(carbonyl)-bis(carbonyl)-[μ-propane-1,2- dithiolato]-(benzyldiphenylphosphine)diiron (Fe—Fe), C27H23Fe2O5PS2
  42. Crystal structure of 1-(2-(4-chlorophenethyl)-2-hydroxy-3,3-dimethylbutyl)-1H-1,2,4-triazol-4-ium nitrate, C16H23N4O4Cl
  43. The crystal structure of 3,3′-disulfanediyldi(1H-1,2,4-triazol-5-amine) monohydrate, C4H8N8OS2
  44. The crystal structure of trans-[bis(4-methylpyridine-κN)bis(quinoline-2-carboxylato- κ 2 N,O)cadmium(II)], C32H26CdN4O4
  45. The crystal structure of ethyl 2′-hydroxy-4′,6′-dimethoxy-3-(4-methoxynaphthalen-1-yl)-5-oxo-2,3,4,5-tetrahydro-[1,1′-biphenyl]-4-carboxylate, C28H28O7
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