Crystallography Open Database

Information card for entry 7221537

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Structure parameters

Formula	C70 H71 Cl2 N5 O
Calculated formula	C70 H71 Cl2 N5 O
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	9.9549 ± 0.0005 Å
b	16.5068 ± 0.001 Å
c	18.7404 ± 0.0012 Å
α	92.744 ± 0.004°
β	102.632 ± 0.004°
γ	107.076 ± 0.003°
Cell volume	2851.7 ± 0.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1729
Residual factor for significantly intense reflections	0.0981
Weighted residual factors for significantly intense reflections	0.2637
Weighted residual factors for all reflections included in the refinement	0.3184
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7221537.cif
152029	2015-07-14	cif/ Adding structures of 7221535, 7221536, 7221537 via cif-deposit CGI script.	7221537.cif