Crystallography Open Database

Information card for entry 8106386

Preview

Coordinates	8106386.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H44 N6
Calculated formula	C66 H44 N6
SMILES	c1ccccc1N(c1ccccc1)c1ccc(cc1)c1n(c2ccccc2)c2c(n1)c1cccc3c1c1c(c4nc(n(c34)c3ccccc3)c3ccc(cc3)N(c3ccccc3)c3ccccc3)cccc21
Title of publication	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
Authors of publication	Liu, Yulong; Dong, Zhaojia; Guo, Youquan; Fu, Ying
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	6
Pages of publication	1025 - 1027
a	9.773 ± 0.002 Å
b	14.406 ± 0.003 Å
c	18.385 ± 0.004 Å
α	72.64 ± 0.03°
β	82.1 ± 0.03°
γ	76.9 ± 0.03°
Cell volume	2399.4 ± 1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1293
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1165
Weighted residual factors for all reflections included in the refinement	0.1559
Goodness-of-fit parameter for all reflections included in the refinement	0.954
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279861 (current)	2022-12-13	cif/ Adding structures of 8106386 via cif-deposit CGI script.	8106386.cif