Home Crystal structure of 4,4′-(4,10-diphenyl-4,10-dihydropyreno[4,5-d:9,10-d′]diimidazole-5,11-diyl)bis(N,N-diphenylaniline), C66H44N6
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Crystal structure of 4,4′-(4,10-diphenyl-4,10-dihydropyreno[4,5-d:9,10-d′]diimidazole-5,11-diyl)bis(N,N-diphenylaniline), C66H44N6

  • Yulong Liu , Zhaojia Dong , Youquan Guo and Ying Fu EMAIL logo
Published/Copyright: August 8, 2018
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Zeitschrift für Kristallographie - New Crystal Structures
From the journal Zeitschrift für Kristallographie - New Crystal Structures Volume 233 Issue 6

Abstract

C66H44N6, triclinic, P1̄ (no. 2), a = 9.773(2) Å, b = 14.406(3) Å, c = 18.385(4) Å, α = 72.64(3)°, β = 82.10(3)°, γ = 76.90(3)°, V = 2399.5(8) Å3, Z = 2, Rgt(F) = 0.0546, wRref(F2) = 0.1559, T = 153(2) K.

CCDC no.: 1840567

The crystal structure is shown in the figure. Tables 1 and 2 contain details on crystal structure and measurement conditions and a list of the atoms including atomic coordinates and displacement parameters.

Table 1:

Data collection and handling.

Crystal:Yellow block
Size:0.19 × 0.17 × 0.13 mm
Wavelength:Mo Kα radiation (0.71073 Å)
μ:0.08 mm−1
Diffractometer, scan mode:Rigaku RAXIS-RAPID, ω-scans
θmax, completeness:25°, >99%
N(hkl)measured, N(hkl)unique, Rint:18890, 8388, 0.073
Criterion for Iobs, N(hkl)gt:Iobs > 2 σ(Iobs), 4143
N(param)refined:649
Programs:CrystalClear [1], SHELX [2, 3]
Table 2:

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

AtomxyzUiso*/Ueq
N1−0.3835(2)0.88995(19)0.58798(16)0.0384(7)
N20.0424(2)0.69369(18)0.35504(15)0.0315(6)
N3−0.0845(2)0.57386(17)0.38299(15)0.0304(6)
N40.5826(2)0.41811(17)0.12294(15)0.0299(6)
N50.4438(2)0.30767(18)0.14101(15)0.0334(7)
N60.8930(3)0.11087(19)−0.08717(16)0.0409(7)
C1−0.6125(3)0.8471(2)0.5936(2)0.0408(9)
H1−0.59320.84290.54250.049*
C2−0.7394(4)0.8307(3)0.6327(2)0.0590(11)
H2−0.80620.81320.60870.071*
C3−0.7711(4)0.8392(3)0.7068(2)0.0607(12)
H3−0.86030.83060.73260.073*
C4−0.6717(4)0.8602(3)0.7418(2)0.0501(10)
H4−0.69140.86480.79280.060*
C5−0.5423(3)0.8749(2)0.7036(2)0.0417(8)
H5−0.47370.88850.72880.050*
C6−0.5128(3)0.8698(2)0.62919(19)0.0323(8)
C7−0.3199(3)0.9646(2)0.59748(19)0.0341(8)
C8−0.4014(3)1.0502(2)0.61258(19)0.0380(8)
H8−0.50121.05880.61780.046*
C9−0.3372(3)1.1229(2)0.6200(2)0.0436(9)
H9−0.39391.18090.63080.052*
C10−0.1921(4)1.1128(3)0.6120(2)0.0483(10)
H10−0.14901.16350.61650.058*
C11−0.1114(3)1.0276(3)0.5975(2)0.0478(10)
H11−0.01161.01950.59170.057*
C12−0.1744(3)0.9537(2)0.5913(2)0.0419(9)
H12−0.11720.89470.58270.050*
C13−0.3149(3)0.8327(2)0.53696(19)0.0335(8)
C14−0.2555(3)0.8786(2)0.46545(19)0.0359(8)
H14−0.26550.94870.44920.043*
C15−0.1827(3)0.8226(2)0.41845(19)0.0355(8)
H15−0.14130.85470.37030.043*
C16−0.1683(3)0.7192(2)0.44014(19)0.0313(7)
C17−0.2317(3)0.6751(2)0.51075(19)0.0354(8)
H17−0.22590.60530.52610.042*
C18−0.3031(3)0.7305(2)0.55899(19)0.0360(8)
H18−0.34410.69860.60730.043*
C19−0.0729(3)0.6641(2)0.39213(18)0.0298(7)
C20−0.1996(3)0.5217(2)0.41042(19)0.0300(8)
C21−0.1862(3)0.4434(2)0.4754(2)0.0406(8)
H21−0.10630.42780.50410.049*
C22−0.2905(4)0.3871(3)0.4985(2)0.0519(10)
H22−0.28250.33330.54360.062*
C23−0.4051(4)0.4089(3)0.4564(3)0.0569(11)
H23−0.47510.36920.47180.068*
C24−0.4187(3)0.4885(3)0.3917(2)0.0546(11)
H24−0.49890.50410.36310.066*
C25−0.3153(3)0.5457(3)0.3681(2)0.0437(9)
H25−0.32410.60050.32360.052*
C260.0331(3)0.5460(2)0.33697(18)0.0289(7)
C270.1086(3)0.6205(2)0.32081(18)0.0297(7)
C280.2402(3)0.6182(2)0.27494(18)0.0297(7)
C290.3151(3)0.6942(2)0.25954(19)0.0335(8)
H290.28030.74930.27980.040*
C300.4408(3)0.6888(2)0.21441(19)0.0368(8)
H300.49110.74120.20330.044*
C310.4945(3)0.6093(2)0.18538(18)0.0331(8)
H310.58160.60710.15520.040*
C320.4218(3)0.5312(2)0.19995(18)0.0298(7)
C330.2900(3)0.5356(2)0.24494(18)0.0276(7)
C340.4658(3)0.4458(2)0.16994(18)0.0303(7)
C350.3846(3)0.3765(2)0.18045(18)0.0295(7)
C360.2546(3)0.3778(2)0.22731(18)0.0296(7)
C370.1776(3)0.3022(2)0.24174(19)0.0367(8)
H370.21030.24850.21980.044*
C380.0539(3)0.3065(2)0.2882(2)0.0407(9)
H380.00230.25490.29840.049*
C390.0041(3)0.3841(2)0.31987(19)0.0372(8)
H39−0.08150.38540.35140.045*
C400.0775(3)0.4613(2)0.30641(18)0.0297(7)
C410.2072(3)0.4587(2)0.25987(18)0.0282(7)
C420.5632(3)0.3342(2)0.10661(18)0.0311(7)
C430.6985(3)0.4692(2)0.09590(19)0.0305(8)
C440.7011(3)0.5326(2)0.0234(2)0.0390(8)
H440.63210.5380−0.01010.047*
C450.8057(3)0.5889(3)−0.0005(2)0.0505(10)
H450.80830.6331−0.05050.061*
C460.9058(4)0.5803(3)0.0485(3)0.0542(11)
H460.97560.62020.03280.065*
C470.9048(3)0.5140(3)0.1205(2)0.0471(10)
H470.97580.50670.15330.057*
C480.8002(3)0.4581(2)0.1448(2)0.0398(8)
H480.79850.41290.19430.048*
C490.6560(3)0.2814(2)0.05629(19)0.0314(8)
C500.8026(3)0.2608(2)0.05222(19)0.0352(8)
H500.84970.28580.08200.042*
C510.8814(3)0.2050(2)0.00577(19)0.0378(8)
H510.98140.19120.00460.045*
C520.8150(3)0.1689(2)−0.03919(19)0.0356(8)
C530.6687(3)0.1887(2)−0.03536(19)0.0386(8)
H530.62180.1643−0.06560.046*
C540.5912(3)0.2429(2)0.0114(2)0.0387(8)
H540.49130.25470.01340.046*
C551.0173(3)0.1357(2)−0.13101(19)0.0374(8)
C561.0379(3)0.2326(2)−0.1547(2)0.0434(9)
H560.96780.2836−0.14130.052*
C571.1596(4)0.2560(3)−0.1978(2)0.0534(10)
H571.17300.3226−0.21290.064*
C581.2619(4)0.1830(3)−0.2188(2)0.0645(12)
H581.34470.1990−0.24900.077*
C591.2414(4)0.0865(3)−0.1951(2)0.0624(12)
H591.31120.0359−0.20920.075*
C601.1216(3)0.0620(3)−0.1513(2)0.0491(10)
H601.1101−0.0050−0.13500.059*
C610.8316(3)0.0361(2)−0.1003(2)0.0382(8)
C620.8267(4)0.0293(3)−0.1732(2)0.0503(10)
H620.86580.0740−0.21590.060*
C630.7649(4)−0.0426(3)−0.1843(2)0.0591(11)
H630.7634−0.0479−0.23450.071*
C640.7056(4)−0.1063(3)−0.1231(2)0.0603(12)
H640.6619−0.1549−0.13090.072*
C650.7102(4)−0.0991(3)−0.0502(2)0.0552(11)
H650.6692−0.1428−0.00770.066*
C660.7737(3)−0.0291(2)−0.0386(2)0.0448(9)
H660.7777−0.02550.01180.054*

Source of material

A mixture of aniline (4.6 mL, 50.0 mmol), pyrene-4,5,9,10-tetraone (1.3 g, 5.0 mmol), corresponding aromatic aldehyde 4-(diphenylamino)benzaldehyde (3.3 g, 12.0 mmol), ammonium acetate (3.1 g, 40.0 mmol), and acetic acid (20 mL) was refluxed under nitrogen in an oil bath. After 2 h, the mixture was cooled and filtered. The solid product was washed with an acetic acid/water mixture (1:1, 150 mL). And then, the crude product was separated by chromatography using CH2Cl2 as eluent and further purified by sublimation under vacuum. The product was collected as a yellow solid in yield 48.2%.

Experimental details

The C—H atoms were then constrained to an ideal geometry, with C—H distances of 0.95 Å. The Uiso values of the hydrogen atoms were set to 1.2Ueq(C).

Discussion

Pyrene belongs to one of the polycyclic aromatic hydrocarbons (PAHs) which possesses large planar π-system, strong π-stacking interactions, high photoluminescence (PL) efficiency and exceptionally long fluorescence lifetimes [4]. Its unique properties have inspired researchers from many scientific areas, making pyrene the chromophore of choice in fundamental and applied photochemical research [4], [5], [6], [7], [8]. Fused imidazoles, such as benzimidazole and phenanthro[9,10-d]imidazole, has been shown to be good electron-transporting materials and luminescent materials for OLEDs [9], [10], [11]. In continuation of our studies on the development of PAHs and N-containing heterocyclic compounds, herein we report a pyrene-imidazole compound.

In the crystal structure, the pyrene ring and the imidazole ring are almost coplanar, while the triphenylamine moieties keep propeller-shaped. The crystal showed a centrosymmetric, coplanar configuration and a slip-stacked packing mode along the long molecular axis. While the dihedral angle between the pyrene-imidazole and phenyl ring connected to imidazole was near to 90°, keeping a certain distance between the molecules. The molecules adopt a stacking mode similar to the J-type aggregation along the cystallographic c axis in each column with π⋯π interactions formed between adjacent molecules. And each molecule interacts with one neighboring molecule via another C—H⋯π interactions.

Acknowledgements

The authors are grateful for support from the Student Innovation and Practical Training program of Northeast Agricultural University 2018 and Young Talent Plan of Northeast Agricultural University (17QC24) and Postdoctoral Foundation of Heilongjiang Province (LBH-Z17014). We thank the editor for providing the figure.

References

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Received: 2018-04-13
Accepted: 2018-07-25
Published Online: 2018-08-08
Published in Print: 2018-11-27

©2018 Yulong Liu et al., published by De Gruyter, Berlin/Boston

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

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  45. Crystal structure of 8-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbaldehyde, C9H5F3N2O
  46. The crystal structure of N,N-diethyl-4,6-bis(naphthalen-2-yloxy)-1,3,5-triazin-2-amine, C27H24N4O2
  47. Crystal structure of 5-bromo-7-chloro-3,3a-dihydrocyclopenta[b]chromen-1(2H)-one, C12H8BrClO2
  48. Crystal structure of 2-(bis(4-fluorophenyl)methylene)hydrazine-1-carbothioamide, C14H11F2N3S
https://doi.org/10.1515/ncrs-2018-0147
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Articles in the same Issue

  1. Cover and Frontmatter
  2. Crystal structure of di-μ2-aqua-tetraaqua-bis(4-(1H-1,2,4-triazol-1-yl)benzoato-κN)disodium(I) C18H24N6Na2O10
  3. Crystal structure of diaqua-bis(2-bromo-4-chloro-6-formylphenolato-κ2O,O′)cobalt(II), C16H16Cl2CrN3O7
  4. Crystal structure of catena-poly[(μ2-1-(4-(1H-pyrazol-1-yl)phenyl)ethan-1-one-κ2N:O)-bis(1,1,1-trifluoro-4-oxo-4-(thiophen-2-yl)but-2-en-2-olato-κ2O,O′)copper(II)], C27H18CuF6N2O5S2
  5. Crystal structure of ethyl 2-amino-4-(3,5-difluorophenyl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carboxylate, C18H15F2NO5
  6. Crystal structure of 5,5′-dimethoxy-2,2′-[1,1′-(ethylenedioxydinitrilo)diethylidyne]diphenol, C20H24N2O6
  7. Crystal structure of (E)-1-(4-(((E)-3,5-dichloro-2-hydroxybenzylidene)amino)phenyl)ethan-1-one O-methyl oxime, C16H14Cl2N2O2
  8. Crystal structure of 2,3,9,10,16,17,23,24-octakis(2,6-dimethylphenoxy)phthalocyanine - trichloromethane (1/2), C98H84Cl6N8O8
  9. Crystal structure of methyl 2-((1-(2-(methoxycarbonyl)benzyl)-1H-1,2,3-triazol-4-yl)methoxy)-1-naphthoate, C24H21N3O5
  10. Crystal structure of catena-poly[(μ2-3,3′-thiodipropionato-κ2O:O′)-(bipyridine-κ2N,N′)copper(II)] C16H16CuN2O4S
  11. Crystal structure of [4-chloro-2-(((2-((3-ethoxy-2-oxidobenzylidene)amino)phenyl)imino)(phenyl)methyl)phenolato-κ4N,N′,O,O′}nickel(II) - ethyl acetate (1/1), C32H29ClN2NiO5
  12. Crystal structure of (4-(4-chlorophenyl)-5-ethyl-1,3-dioxane-5-carboxylato-κ2O,O′)-(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ4N,N′,N′′,N′′′)nickel(II) perchlorate monohydrate, C29H52Cl2N4NiO9
  13. Crystal structure of ethyl 2-amino-4-(3,4-dimethylphenyl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carboxylate, C20H21NO5
  14. Structure and photochromism of 1,2-bis[2-methyl-5-(3-quinolyl)-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene, C33H20F6N2S2
  15. Crystal structure of catena-poly[diaqua-bis(μ2-3,5-di(1H-1,2,4-triazol-1-yl)benzoate-κ2N:N′)cobalt(II))] 2.5 hydrate, C22H23CoN12O8.50
  16. The crystal structure of dichlorido(1,3-dimesityl-1H-3λ4-imidazol-2-yl)(morpholine-κN)palladium(IV), C25H33Cl2N3OPd
  17. Crystal structure of catena-poly[bis(4,4′-dipyridylaminium-kN)-(μ2-germanowolframato-κ2O:O′)-(2,2′-bipyridine-κ2N,N′)copper(II)] with a Keggin-type heteropolyoxoanion, [Cu(C10H8N2)(C10H10N3)2][GeW12O40] ⋅ H2O
  18. Crystal structure of diaqua-(N-(1-(pyrazin-2-yl)ethylidene)pyridin-1-ium-4-carbohydrazonate-κ3N,N′,O)-tris[nitrato-κ2O,O′)lanthanum(III), C12H15N8O12La
  19. The crystal structure of 2-hydroxy-4-((2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy)-3,6-dimethylbenzoic acid–methanol (1/1), C20H24O8
  20. Crystal structure of guanidinium tetrapropylammonium bis(hydrogencarbonate) dihydrate, C15H40N4O8
  21. Crystal structure of (Z)-2-bromo-3-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-phenylprop-2-en-1-one, C23H27BrO2
  22. Crystal structure of 2-(4-(4H-1,2,4-triazol-4-yl)phenyl)acetic acid, C10H9N3O4
  23. Crystal structure of 4,4′-(1,4-phenylene)bis(1H-imidazol-3-ium)bis(2-carboxybenzoate), C30H26N4O8
  24. Crystal structure of 4,4′-(4,10-diphenyl-4,10-dihydropyreno[4,5-d:9,10-d′]diimidazole-5,11-diyl)bis(N,N-diphenylaniline), C66H44N6
  25. Crystal structure of catena-poly[diaqua-bis(μ2-5-(3-(1H-imidazol-5-yl)phenyl)tetrazol-2-ido-κ2N:N′)cobalt(II)], C20H18CoN12O2
  26. Crystal structure of 1,3-dimethyl-2-(p-tolyl)-1H-perimidin-3-ium iodide 1.5 hydrate, C20H22IN2O1.5
  27. Crystal structure of 2-(4-methoxyphenyl)chromane, C16H16O2
  28. Crystal structure of poly[(μ2-2-carboxy-5-nitroisophthalato-κ2O:O′)-(μ2-4-((1H-imidazol-1-yl)methyl)pyridine-κ2N:N′)zinc(II)], C18H12N4O8Zn
  29. Crystal structure of bis(1-((2-ethyl-4-methyl-1H-imidazol-1-yl)methyl)-1H-benzo[d][1,2,3]triazole-κ2N:N′)tetraiodidodicadmium(II), [Cd2(C13H15N5)2I4]
  30. Crystal structure of tetramethylammonium bis(acetato-κ1O)-tetrakis(μ3-3-((hydroxyimino)methyl)-5-methoxy-2-oxidobenzoate-κ5O,O′:O′,N:O′′)tetrazinc(II) — N,N′-dimethylformamide — water (1/2/2), C62H96Zn4N10O28
  31. Crystal structure of poly[(μ4-5-tert-butylisophthalato-κ4O:O′:O′′:O′′′)-(1,3-dimethyl-2-imidazolidinone-κO)zinc(II)] C17H22N2O5Zn
  32. Crystal structure of [tris(2-benzimidazolylmethyl)amine-κ4N,N′,N′′,N′′′]-[(pyridine-2,6-dicarboxylato-κ2O,N)]cadmium(II)–methanol (1:3) C34H36CdN8O7
  33. The crystal structure of bis(1H-benzo[d]imidazol-2-amine-κN)-diiodidocadmium(II), C14H14CdI2N6
  34. Crystal structure of tetrakis(1H-benzimidazol-2-amine)-κN)-bis(μ2-sulfonato-κ2O:O′)dizinc(II) - methanol (1/1), C30H36N12O10S2Zn2
  35. Crystal structure of 3β-methoxy-20α-dimethylamino-pregn-5-ene, C24H41NO
  36. Crystal structure of dimethyl 4,4′-oxydibenzoate, C16H14O5
  37. Crystal structure of catena-poly[diiodido-(μ2-1,5-dimethyl-2-phenyl-4-((pyridin-3-ylmethylene)amino)-1,2-dihydro-3H-pyrazol-3-one-κ2N:O)zinc(II)], C17H16I2N4OZn
  38. Crystal structure of 4-((E)-((E)-5-(2-fluorobenzylidene)-1-((4-fluorophenyl)sulfonyl)-4-oxopiperidin-3-ylidene)methyl)benzonitrile, C26H18F2N2O3S
  39. Crystal structure of bis(acetato-κ1O)-bis(1-(pyridin-2-yl)ethan-1-one oxime-κ2N,N′)zinc(II), C18H22N4O6Zn
  40. The crystal structure of 9-butoxy-2-(hydroxymethyl)-2H-imidazo[1,5-a]quinolin-10-ium bromide, C17H21O2N2Br
  41. Crystal stucture of 2-(tert-butyl)-6-(hydroxymethyl)-4-methylphenol, C12H18O2
  42. Crystal structure of catena-poly[(2-(5-chloroquinolin-8-yloxy)-1-(pyrrolidin-1-yl)ethan-1-one-κ3N,O,O′)-(dinitrato-κ2O,O′)mercury(II)], C15H15N4O8ClHg
  43. Crystal structure of dimethyl (3aS,6R,6aS,7S)-1H,3H,6H,7H-3a,6:7,9a-diepoxybenzo[de]isochromene-3a1,6a-dicarboxylate, C16H16O7
  44. The crystal structure of 2-(dimethoxymethyl)-4-(4-methylphenyl)-1H-imidazole—petroleum ether-chloroform (3/1), C27H33Cl3N4O4
  45. Crystal structure of 8-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbaldehyde, C9H5F3N2O
  46. The crystal structure of N,N-diethyl-4,6-bis(naphthalen-2-yloxy)-1,3,5-triazin-2-amine, C27H24N4O2
  47. Crystal structure of 5-bromo-7-chloro-3,3a-dihydrocyclopenta[b]chromen-1(2H)-one, C12H8BrClO2
  48. Crystal structure of 2-(bis(4-fluorophenyl)methylene)hydrazine-1-carbothioamide, C14H11F2N3S
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