Crystallography Open Database

Information card for entry 4516528

Preview

Coordinates	4516528.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Coronene F4TCNQ
Formula	C60 H24 F4 N4
Calculated formula	C60 H24 F4 N4
SMILES	c1cc2c3c4c1ccc1ccc5c(c41)c1c(ccc(cc2)c31)cc5.C1(C(C(F)=C(C(C=1F)=C(C#N)C#N)F)=C(C#N)C#N)F.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61
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	10.6777 ± 0.0003 Å
b	9.6459 ± 0.0003 Å
c	19.3207 ± 0.0006 Å
α	90°
β	92.997 ± 0.001°
γ	90°
Cell volume	1987.23 ± 0.1 Å³
Cell temperature	260 ± 2 K
Ambient diffraction temperature	260 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0861
Residual factor for significantly intense reflections	0.08
Weighted residual factors for significantly intense reflections	0.2258
Weighted residual factors for all reflections included in the refinement	0.2307
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
231365 (current)	2019-11-22	cif/ Adding structures of 4516528 via cif-deposit CGI script.	4516528.cif