Crystallography Open Database

Information card for entry 4516337

Preview

Coordinates	4516337.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H18 N2 O
Calculated formula	C31 H18 N2 O
Title of publication	Understanding Charge-Transfer Interaction Mode in Cocrystals and Solvates of 1-Phenyl-3-(pyren-1-yl) Prop-2-en-1-one and TCNQ
Authors of publication	Sun, Hao; Wang, Mingliang; Wei, Xiang; Zhang, Ruimin; Wang, Shengzhi; Khan, Arshad; Usman, Rabia; Feng, Qi; Du, Man; Yu, Fangfang; Zhang, Wei; Xu, Chunxiang
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	8
Pages of publication	4032
a	12.335 ± 0.003 Å
b	10.607 ± 0.002 Å
c	17.974 ± 0.004 Å
α	90°
β	106.33 ± 0.03°
γ	90°
Cell volume	2256.8 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1837
Residual factor for significantly intense reflections	0.0701
Weighted residual factors for significantly intense reflections	0.1303
Weighted residual factors for all reflections included in the refinement	0.1708
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
231263 (current)	2019-11-22	cif/ Adding structures of 4516337 via cif-deposit CGI script.	4516337.cif