Startseite Crystal structure of catena-poly[bis(μ2-1-(3-carboxyphenyl)-5-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylato-k3-O,O′:O″)hexaqua-dicobalt tetrahydrate], C26H36N4O20Co2
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Crystal structure of catena-poly[bis(μ2-1-(3-carboxyphenyl)-5-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylato-k3-O,O:O)hexaqua-dicobalt tetrahydrate], C26H36N4O20Co2

  • Er-Nu Liu , Meng-Qi Tuo , Bo Liu , Jin Liu und Jiu-Fu Lu ORCID logo EMAIL logo
Veröffentlicht/Copyright: 31. Juli 2024

Abstract

C26H36N4O20Co2, monoclinic, P21 (no. 4), a = 10.7226(2) Å, b = 7.41690(10) Å, c = 20.3510(3) Å, β = 90.107(1)°, V = 1618.48(4) Å3, Z = 2, R gt (F) = 0.0672, wR ref (F2) = 0.1759, T = 293 K.

CCDC no.: 2290128

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: Pink block
Size: 0.10 × 0.10 × 0.06 mm
Wavelength:

μ:
Cu Kα radiation (1.54184 Å)

8.89 mm−1
Diffractometer, scan mode:

θmax, completeness:
XtaLAB Synergy, ω

67.1°, 99 %
N(hkl)measured, N(hkl)unique, Rint: 37322, 5708, 0.061
Criterion for Iobs, N(hkl)gt: Iobs > 2σ(Iobs), 5421
N(param)refined: 504
Programs: Bruker, 1 Olex2, 2 SHELX 3 , 4
Table 2:

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

Atom x y z Uiso*/Ueq
C1 0.3496 (9) 0.5651 (13) 0.9138 (4) 0.030 (2)
C2 0.3293 (10) 0.6311 (15) 0.9803 (5) 0.034 (2)
C3 −0.2358 (10) 0.5574 (18) 1.0593 (5) 0.045 (3)
H3 −0.313427 0.556708 1.079543 0.054*
C4 0.2965 (8) 0.4942 (12) 0.3106 (4) 0.0234 (18)
C5 0.2357 (10) 0.5140 (14) 0.8792 (4) 0.034 (2)
C6 0.2918 (8) 0.4426 (14) 0.3828 (4) 0.0250 (17)
C7 0.6662 (9) 0.4735 (14) 0.6716 (4) 0.031 (2)
C8 0.5323 (8) 0.3945 (13) 0.5051 (4) 0.025 (2)
C9 −0.2266 (10) 0.6008 (18) 0.9931 (5) 0.044 (3)
H9 −0.297993 0.631360 0.969664 0.052*
C10 0.6558 (8) 0.4332 (14) 0.5992 (4) 0.0261 (18)
C11 0.0803 (10) 0.275 (2) 0.5214 (6) 0.049 (3)
H11C 0.108377 0.220476 0.561506 0.074*
H11D 0.033222 0.189014 0.496359 0.074*
H11E 0.028633 0.377213 0.531335 0.074*
C12 −0.0072 (8) 0.5626 (13) 0.9981 (5) 0.0272 (19)
C13 −0.0145 (9) 0.5152 (14) 1.0641 (5) 0.034 (2)
H13 0.057593 0.483760 1.086840 0.041*
C14 0.1896 (8) 0.3352 (13) 0.4826 (5) 0.027 (2)
C15 −0.1278 (9) 0.5143 (15) 1.0961 (5) 0.033 (2)
C16 0.3083 (8) 0.3343 (14) 0.5092 (5) 0.028 (2)
H16 0.319696 0.294036 0.552097 0.034*
C17 −0.1342 (9) 0.4721 (18) 1.1676 (5) 0.042 (3)
C18 0.6317 (9) 0.3467 (14) 0.4667 (5) 0.033 (2)
H18 0.621920 0.317184 0.422539 0.039*
C19 0.2132 (9) 0.6274 (16) 1.0047 (5) 0.036 (2)
H19 0.200075 0.666425 1.047541 0.044*
C20 0.1778 (9) 0.3953 (13) 0.4165 (4) 0.028 (2)
C21 0.2379 (10) 0.4488 (15) 0.8074 (5) 0.037 (2)
C22 0.5403 (8) 0.4387 (14) 0.5691 (5) 0.030 (2)
H22 0.469641 0.472259 0.592545 0.036*
C23 0.4384 (11) 0.697 (2) 1.0198 (6) 0.051 (3)
H23A 0.505096 0.611046 1.017068 0.077*
H23B 0.413971 0.711551 1.064801 0.077*
H23C 0.466017 0.810849 1.002625 0.077*
C24 0.7599 (9) 0.3848 (16) 0.5624 (5) 0.036 (2)
H24 0.837600 0.380135 0.582702 0.043*
C25 −0.1124 (10) 0.5990 (16) 0.9618 (5) 0.039 (2)
H25 −0.106887 0.621949 0.917002 0.047*
C26 0.7504 (9) 0.3443 (18) 0.4975 (5) 0.041 (3)
H26 0.821312 0.315270 0.473499 0.049*
Co1 0.51710 (16) 0.5287 (2) 0.79713 (7) 0.0375 (5)
Co2 0.01046 (13) 0.4504 (2) 0.29734 (7) 0.0270 (4)
N1 0.4068 (7) 0.3902 (12) 0.4748 (4) 0.0276 (17)
N2 0.4020 (6) 0.4411 (11) 0.4113 (3) 0.0255 (15)
N3 0.1148 (7) 0.5690 (11) 0.9693 (4) 0.0302 (18)
N4 0.1250 (8) 0.5143 (12) 0.9063 (4) 0.0324 (18)
O1 0.6074 (15) 0.2802 (17) 0.8158 (5) 0.097 (5)
H1A 0.628437 0.306382 0.768569 0.145*
H1B 0.511043 0.284178 0.807845 0.145*
O2 0.4646 (10) 0.8001 (15) 0.7848 (7) 0.088 (4)
H2A 0.401045 0.783061 0.760647 0.132*
H2B 0.521827 0.831548 0.758356 0.132*
O3 0.7053 (12) 0.6415 (18) 0.8202 (6) 0.086 (3)
H3A 0.761654 0.587192 0.789240 0.130*
H3B 0.685750 0.524175 0.838371 0.130*
O4 0.5673 (7) 0.5084 (12) 0.7005 (3) 0.046 (2)
O5 0.4596 (7) 0.5617 (11) 0.8914 (3) 0.0416 (18)
O6 0.3401 (9) 0.4324 (15) 0.7793 (4) 0.064 (3)
O7 0.1340 (8) 0.4245 (12) 0.7820 (4) 0.050 (2)
O8 0.0028 (7) 0.7346 (9) 0.3100 (3) 0.0328 (15)
H8A −0.067781 0.777986 0.295190 0.049*
H8B 0.058536 0.788749 0.285451 0.049*
O9 0.0238 (10) 0.1754 (13) 0.2795 (7) 0.077 (4)
H9A 0.072534 0.100667 0.298128 0.115*
H9B −0.021962 0.111009 0.254708 0.115*
O10 0.2016 (6) 0.4840 (11) 0.2774 (3) 0.0401 (18)
O11 −0.1747 (7) 0.4204 (12) 0.3230 (4) 0.052 (2)
H11A −0.210539 0.523648 0.322224 0.078*
H11B −0.180149 0.386946 0.363093 0.078*
O12 0.0664 (6) 0.4057 (11) 0.3916 (3) 0.0383 (18)
O13 0.4010 (6) 0.5450 (10) 0.2892 (3) 0.0353 (16)
O14Ba −0.228 (2) 0.390 (5) 1.1913 (9) 0.045 (7)
O14Ab −0.245 (2) 0.481 (11) 1.1924 (16) 0.047 (12)
O15 −0.0358 (6) 0.4860 (10) 1.1986 (3) 0.0391 (18)
O16 −0.255 (2) 0.065 (3) 0.3557 (11) 0.150 (7)
H16A −0.296983 0.153247 0.340434 0.225*
H16B −0.186709 0.098557 0.368886 0.225*
O17 0.3591 (8) 0.1763 (13) 0.6631 (4) 0.051 (2)
H17A 0.426025 0.114844 0.662631 0.076*
H17B 0.375655 0.265891 0.687654 0.076*
O18 0.8824 (9) 1.2981 (14) 0.8411 (5) 0.062 (2)
H18A 0.928373 1.235387 0.816034 0.093*
H18B 0.820405 1.230436 0.849508 0.093*
O19 0.730 (2) 0.930 (3) 0.8547 (10) 0.159 (7)
H19A 0.750599 0.828862 0.871180 0.238*
H19B 0.769693 0.933767 0.818471 0.238*
O20 0.7724 (6) 0.4659 (13) 0.6990 (3) 0.0442 (19)
  1. aOccupancy: 0.66(9), bOccupancy: 0.34(9).

1 Source of material

The mixture of cobalt nitrate hexahydrate 29.1 mg (0.1 mmol), 1-(3-carboxyphenyl)-5-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylic acid 27.4 mg (0.1 mmol), NaOH 4 mg (0.1 mmol) and ethyl alcohol (10 mL) were placed in the autoclave lined with PTFE and heated at 110 °C for 48 h, then cooled up to room temperature over 24 h. Pink block crystals were collected after cooling to room temperature.

2 Experimental details

Using Olex2, 2 the structure was solved with the ShelXT 3 structure solution program and refined with the ShelXL 4 refinement package.

3 Comment

In recent years, metal coordination polymers have provoked great interest for their promising applications such as laser sensor, 5 photosensitive material, 6 fluorescent probe 7 and so on. However, the diversity in the framework architectures of such coordination polymers counts on many factors, such as the metal atom species, the coordination geometry of metal centers, the coordination ability of organic ligands and the reaction conditions (pH, temperature, solvent and so on), 8 , 9 , 10 , 11 So that the selection of organic ligands and metal ions is the key to constructing fluorescent coordination polymers. The coordination polymers constructed by rigid N-donor and carboxyl groups mixed ligands were a widely effective adopted strategy in this field. For example, the incorporation of functional groups including pyridyl, imidazole and carboxyl group into the internal of coordination polymers could enhance the fluorescence sensing capability through various host-guest interactions, for synthesis of coordination polymers with appropriate luminous performance and are vital. 12

X-ray single crystal diffraction analysis reveals that the asymmetric unit of the title complex consists of two independent Co(II) ions, two deprotonated 1-(3-carboxyphenyl)-5-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylate ligands, six monodentate coordinated water molecules and four free water molecules. As show in figure, two Co(II) ions exhibit the same coordination geometry; each Co(II) ion is six-coordinated with three oxygen atoms from three monodentate coordinated water molecules and three oxygen atoms from two deprotonated organic ligands. The organic ligands are the bridges between adjacent Co(II) ions to form a 1D zigzag chain. The chains are linked by intermolecular hydrogen bonding to form a 3D supermolecular structure. 13 , 14


Corresponding author: Jiu-Fu Lu, Shaanxi Key Laboratory of Catalysis, College of Chemical & Environment Science, Shaanxi University of Technology, Hanzhong, 723001, P.R. China, E-mail:

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

  2. Competing interests: The authors declare no conflicts of interest regarding this article.

  3. Research funding: National Natural Science Foundation of China (21603133), Project of education department of shaanxi province (21JK0565) and the doctor research start foundation of Shaanxi University of Technology (SLGRCQD2218), Shaanxi provincial science and technology Department surface project (2024JC-YBMS-139) and Research Project of Shaanxi University of Technology (SLGKYXM2304).

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Received: 2024-05-25
Accepted: 2024-07-23
Published Online: 2024-07-31
Published in Print: 2024-10-28

© 2024 the author(s), published by De Gruyter, Berlin/Boston

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

Artikel in diesem Heft

  1. Frontmatter
  2. Editorial
  3. Editorial 2024 – New developments and changes of Zeitschrift für Kristallographie – New Crystal Structures
  4. New Crystal Structures
  5. Hydrogen bonding and π⋅⋅⋅halogen interactions in the crystal structure of bis(theophyllinium) hexachloridoplatinate(IV) monohydrate
  6. The crystal structure of 6-amino-2-carboxypyridin-1-ium perchlorate, C6H7ClN2O6
  7. Crystal structure of poly[(μ4-(3-amino-1H-1,2,4-triazol-1-yl)benzene-1,3-dicarboxylato-κ 4 N:O:O':O')(1-methylpyrroldin-2-one-κ1O)dicopper(II)] – 1-methylpyrroldin-2-one (1/3), C40H48Cu2N12O12
  8. The crystal structure of 18-crown-6-k6O6(2,4,5-trinitroimidazol-1-ido-k1O)potassium(I)
  9. Crystal structure of poly[tetraaqua-bis(μ2-5-bromoisophthalato-κ3O,O:O)-(μ2-1,5-bis(imidazol-2-methyl)pentane-κ2N:N)dicadmium(II)] dihydrate
  10. Crystal structure of (5R,6S,E)-5-acetoxy-2-methyl-6-((2aR,3R,5aS,5bS,11aR,12aS)-2a,5a,8,8-tetramethyl-9-oxotetradecahydro-1H,12H-cyclopenta[a]cyclopropa[e]phenanthren-3-yl)hept-2-enoic acid, C32H48O5
  11. The crystal structure of poly[diaqua-bis(μ2 -thiocyanato-κ2N:O)cobalt(II) monohydrate
  12. The crystal structure of 1,3,5-tri(1H-imidazol-1-yl)benzene–2,3,5,6-tetrachlorobenzene-1,4-dicarboxylic acid (1/1)
  13. Crystal structure of dichlorido-bis(1-[(2-ethyl-benzimidazole-1-yl)methyl]-1H–benzotriazole) cadmium(II), C32H32CdN10OCl2
  14. The crystal structure of N′-(tert-butyl)-N′-(3,5-dimethylbenzoyl)-3-methoxy-N,2-dimethylbenzohydrazide, C23H30N2O3
  15. Crystal stucture of 3-benzamido-N-(2-bromo-4-(perfluoropropan-2-yl)-6-(trifluoromethyl)phenyl)-2-fluorobenzamide
  16. Crystal structure of bis(μ-benzeneselenolato)-(tetracarbonyl)-{μ-[N-(diphenylphosphanyl)-N-(3-ethynylphenyl)-P,P-diphenylphosphinous amide]} diiron, C48H35Fe2NO4P2Se2
  17. The crystal structure of 2′-(p-tolyl)-4′H-spiro[isochromane-1,1′-naphthalene]-3,4′-dione, C25H18O3
  18. The crystal structure of poly[hexaqua-tetrakis(μ4-pyridine-2,4-dicarboxylate-κ5N: O: O′: O″: O‴)-bi(μ2-pyridine-2,4-dicarboxylate-κ3N: O: O′)-digadolinium(III)tricopper (II)], [Gd2Cu3(C7H3NO4)6(H2O)6] n
  19. Crystal structure of poly[bis(4-(4-(pyridin-4-yl)phenyl)pyridin-1-ium-κ1N)-(μ4-benzene-1,2,4,5-tetracarboxylato-κ5O:O′: O″:O‴:O⁗)-(μ2-2,5-dicarboxyterephthalato-κ2O:O′)dizinc(II)], C52H32N4O16Zn2
  20. The crystal structure of 4-(3-carboxy-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)piperazin-1-ium 2-carboxy-6-nitrobenzoate monohydrate, C24H25FN4O10
  21. Crystal structure of dichlorido-(1-((3,5-dimethyl-2,3-dihydro-1H-1,2,3-triazol-1-yl)methyl)-1H-benzo[d][1,2,3]triazole-k1N)zinc(II), C22H24ZnN12Cl2
  22. The crystal structure of (3-chlorothiophene-2-carboxylato-κ2O, O′)-(2,2′-dipyridyl-κ2N,N′)lead(II), C20H12Cl2N2O4S2Pb
  23. Synthesis and crystal structure of (Z)-4-((1-(3-fluorophenyl)-1H-1,2,3-triazol-4-yl)methylene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one, C19H14FN5O
  24. The crystal structure of the coordination compound catena-poly[(18-crown-6-ether-κ6O6)(4,5-dinitroimidazolato-κ1O)potassium(I)]
  25. Crystal structure of 7-(diethylamino)-3-(trifluoroacetyl)-2H-chromen-2-one, C15H14F3NO3
  26. Crystal structure of dichlorido-1-[(2-ethylimidazole-1-yl)methyl]-1H–benzotriazole κ1N zinc(II), C24H26ZnN10Cl2
  27. Crystal and molecular structure of 5-bromopyridine-2,3-diamine
  28. Crystal structure of catena-poly[bis(μ2-1-(3-carboxyphenyl)-5-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylato-k3-O,O:O)hexaqua-dicobalt tetrahydrate], C26H36N4O20Co2
  29. Crystal structure of thiocyanate-κ1N-bis(μ1-2,6-diformyl-4-methylphenol oxime-κ2N,O)-manganese(III) acetonitrile solvate, C21H21MnN6O6S
  30. The crystal structure of pyrrolidin-1-yl pivalate, C9H13NO4
  31. The crystal structure of 2,2′-(2,2-diphenylethene-1,1-diyl)bis(1,4-dimethoxybenzene), C30H28O4
  32. Crystal structure of bis(benzyltrimethylammonium) tetrathiotungstate(VI), {(C6H5CH2)(CH3)3N}2[WS4]
  33. The crystal structure of ethyl (Z)-2-(ethoxymethylene)-3-oxobutanoate, C9H14O4
  34. The crystal structure of (E)-6-bromo-3,5-dimethyl-2-(1-phenylprop-1-en-2-yl)-3Himidazo[4,5b]pyridine, C17H16BrN3
  35. Crystal structure of (3S,3′S,4R,4′S)-3′-(furan-3-yl)-3-hydroxy-4′-methyl-3,5,6′,7′-tetrahydro-1H,3′H-4,5′-spirobi[isobenzofuran]-1,1′(4′H)-dione-methanol (1/1), C21H22O7
  36. Cocrystal structure of progesterone-isophthalic acid, C25H33O4
  37. The crystal structure of 3-(6-fluoro-1H-indol-3-yl)-1-methylquinoxalin-2(1H)-one, C17H12FN3O
  38. Crystal structure of S-(4-carboxybutyl)- l -cysteine
  39. The cocrystal of 2,2′-(hydrazine-1,1-diyl)bis(1H-imidazole-4,5-dicarbonitrile)– methanol (2/3)
  40. Crystal structure of (1′R,2′S,4′R,6′S)-4,6-dihydroxy-1′,8′,8′-trimethyl-3-(3-methylbutanoyl)-4′,8′,6′,1′,7,2′-hexahydro-1H-4′,6′-methanoxanthene-8-carbaldehyde, C23H30O5
  41. Crystal structure of (3,6-di(2-pyridyl)-4-methylphenyl pyridazine-k 2 N,N′)-bis(1-phenyl-pyrazole-κ 2 C,N) iridium(III) hexafluorophosphate, C39H29F6IrN8P
  42. Crystal structure of 1,5-bis[(E)-1-(2-hydroxyphenyl)ethylidene]thiocarbonohydrazide dimethyl sulfoxide monosolvate, C17H18N4O2S·C2H6OS
  43. Crystal structure of (S)-4-(2-(4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1(6H)-yl)-3-phenylpropanamido)benzoic acid monohydrate, C29H26ClN3O7
  44. The crystal structure of 1,3-bis(2,4-dinitro-1H-imidazol-1-yl)propane
  45. Crystal structure of 4-chlorobenzyl (S)-2-(6-methoxynaphthalen-2-yl)propanoate, C21H19ClO3
  46. Crystal structure of 1-(5-(benzo[d][1,3]dioxol-5-yl)-4-benzyl-1-(4-bromophenyl)-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethan-1-one, C24H20BrN3O3
  47. The crystal structure of (Z)-3′-(2-(1-(3,4-dimethyl-phenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazinyl)-2′-hydroxy-[1,1′-biphenyl]-3-carboxylicacid ─ methanol (1/1), C26H26N4O5
  48. Crystal structure of (S)-1-phenylpropan-1-aminium (S)-(1-phenylpropyl)carbamate C19H26N2O2
  49. Synthesis and crystal structure of methyl 2-((5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl)thio)acetate, C18H16BrN3O2S
  50. The crystal structure of trichlorobis(pyridine-2,6-dithio-κS-carbomethylamido)antimony(III), [SbCl3(C9H11N3S2)2]
  51. Crystal structure of 1,8-dihydroxy-3-{[(triphenylstannyl)oxy]carbonyl} anthracene-9,10-dione, C33H22O6Sn
  52. The crystal structure of (E)-4-(2-(pyridin-4-ylmethylene)hydrazine-1-carbonyl)pyridin-1-ium-2-olate dihydrate, C12H14N4O4
  53. The crystal structure of 6-amino-pyridinium-2-carboxylate, C6H6N2O2
  54. The crystal structure of catena-poly[aqua-nitrato-κ3O,O:O′′-(1,10-phenanthroline-κ2N,N)sodium(I)], C24H18N6O7Na2
  55. Retractions
  56. Retraction of: Crystal structure of bis[diaquaisonicotinatosamarium(III)]-µ-isonicotinato-[diisonicotinatocopper(II)], CuSm2(C6H4NO2)8(H2O)4
  57. Retraction of: Crystal structure of aqua(2,2-bipyridine-k 2 N:N′)(nitrato)-(4-aminobenzoato)cadmium(II) nitrate, [Cd(H2O)(NO3)(C10H8N2)(C7H7NO2)][NO3]
Heruntergeladen am 28.9.2025 von https://www.degruyterbrill.com/document/doi/10.1515/ncrs-2024-0222/html
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