Crystallography Open Database

Information card for entry 1542646

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Structure parameters

Formula	C43 H28 N4
Calculated formula	C43 H28 N4
SMILES	n1c2ccccc2n(c2ccccc2)c1c1c(n2c3ccccc3c3ccccc23)cccc1n1c2ccccc2c2ccccc12
Title of publication	Orthogonally Substituted Benzimidazole-Carbazole Benzene As Universal Hosts for Phosphorescent Organic Light-Emitting Diodes.
Authors of publication	Huang, Jau-Jiun; Hung, Yu-Hsiang; Ting, Pei-Ling; Tsai, Yu-Ning; Gao, Huan-Jie; Chiu, Tien-Lung; Lee, Jiun-Haw; Chen, Chi-Lin; Chou, Pi-Tai; Leung, Man-Kit
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	4
Pages of publication	672 - 675
a	11.523 ± 0.0005 Å
b	16.7116 ± 0.0006 Å
c	17.0577 ± 0.0008 Å
α	90°
β	106.759 ± 0.005°
γ	90°
Cell volume	3145.2 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0709
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1542646.cif
177300	2016-03-04	cif/ Adding structures of 1542646 via cif-deposit CGI script.	1542646.cif