Crystallography Open Database

Information card for entry 4516340

Preview

Coordinates	4516340.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H22 Cl N4 O
Calculated formula	C40 H22 Cl N4 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	11.306 ± 0.002 Å
b	11.395 ± 0.002 Å
c	13.377 ± 0.003 Å
α	72.38 ± 0.03°
β	76.89 ± 0.03°
γ	69.92 ± 0.03°
Cell volume	1528.1 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.457
Residual factor for significantly intense reflections	0.1619
Weighted residual factors for significantly intense reflections	0.223
Weighted residual factors for all reflections included in the refinement	0.3138
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
231266 (current)	2019-11-22	cif/ Adding structures of 4516340 via cif-deposit CGI script.	4516340.cif