Crystallography Open Database

Information card for entry 4516529

Preview

Coordinates	4516529.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Coronene F4TCNQ acetonitrile
Formula	C38 H15 F4 N5
Calculated formula	C38 H15 F4 N5
Title of publication	Crystal Growth, Dynamic and Charge Transfer Properties of New Coronene Charge Transfer Complexes
Authors of publication	Kataeva, Olga; Khrizanforov, Mikhail; Budnikova, Yulia; Islamov, Daut; Burganov, Timur; Vandyukov, Alexander; Lyssenko, Konstantin; Mahns, Benjamin; Nohr, Markus; Hampel, Silke; Knupfer, Martin
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	16
Journal issue	1
Pages of publication	331
a	21.7569 ± 0.0013 Å
b	7.0651 ± 0.0004 Å
c	18.5431 ± 0.001 Å
α	90°
β	103.924 ± 0.004°
γ	90°
Cell volume	2766.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0517
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	0.934
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
231366 (current)	2019-11-22	cif/ Adding structures of 4516529 via cif-deposit CGI script.	4516529.cif