Crystallography Open Database

Information card for entry 7221535

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Structure parameters

Formula	C42 H28 N6
Calculated formula	C42 H28 N6
SMILES	c1(c(C#N)nc(c(c2ccc(cc2)N(c2ccccc2)c2ccccc2)n1)c1ccc(cc1)N(c1ccccc1)c1ccccc1)C#N
Title of publication	Synthesis, structure, physical properties and OLED application of pyrazine–triphenylamine fused conjugated compounds
Authors of publication	xu, liang; Zhao, Yongbiao; Long, Guankui; Wang, Yue; Zhao, Jun; Li, Dong-Sheng; Li, Junbo; Rakesh, Ganguly; Li, Yongxin; Sun, Handong; Sun, Xiaowei; Zhang, qichun
Journal of publication	RSC Adv.
Year of publication	2015
a	12.6775 ± 0.0002 Å
b	15.1101 ± 0.0002 Å
c	17.6845 ± 0.0003 Å
α	90°
β	106.229 ± 0.002°
γ	90°
Cell volume	3252.62 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0633
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1466
Weighted residual factors for all reflections included in the refinement	0.1585
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7221535.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7221535.cif
152029	2015-07-14	cif/ Adding structures of 7221535, 7221536, 7221537 via cif-deposit CGI script.	7221535.cif