Crystallography Open Database

Information card for entry 4516338

Preview

Coordinates	4516338.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H25 N4 O
Calculated formula	C41 H25 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	11.345 ± 0.002 Å
b	11.415 ± 0.002 Å
c	13.446 ± 0.003 Å
α	72.56 ± 0.03°
β	76.89 ± 0.03°
γ	70.07 ± 0.03°
Cell volume	1546.6 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.209
Residual factor for significantly intense reflections	0.0956
Weighted residual factors for significantly intense reflections	0.182
Weighted residual factors for all reflections included in the refinement	0.2252
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
231264 (current)	2019-11-22	cif/ Adding structures of 4516338 via cif-deposit CGI script.	4516338.cif