Crystallography Open Database

Information card for entry 4516341

Preview

Coordinates	4516341.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H22 N6 O
Calculated formula	C43 H22 N6 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	9.064 ± 0.0018 Å
b	11.721 ± 0.002 Å
c	16.445 ± 0.003 Å
α	99.43 ± 0.03°
β	105.49 ± 0.03°
γ	91.66 ± 0.03°
Cell volume	1656 ± 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	0.2235
Residual factor for significantly intense reflections	0.1043
Weighted residual factors for significantly intense reflections	0.1856
Weighted residual factors for all reflections included in the refinement	0.2257
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
231267 (current)	2019-11-22	cif/ Adding structures of 4516341 via cif-deposit CGI script.	4516341.cif