Crystallography Open Database

Information card for entry 7215814

Preview

Structure parameters

Formula	C32 H24 F4 N8 O4
Calculated formula	C32 H24 F4 N8 O4
SMILES	C1(C(C(F)=C(C(C=1F)=C(C#N)C#N)F)=C(C#N)C#N)F.C1[N+]2(Cc3ccc(N(=O)=O)cc3)CC[N+](Cc3ccc(N(=O)=O)cc3)(C1)CC2
Title of publication	Structural and optical investigations of charge transfer complexes involving the F4TCNQ dianion
Authors of publication	Sutton, Ashley L.; Abrahams, Brendan F.; D'Alessandro, Deanna M.; Elliott, Robert W.; Hudson, Timothy A.; Robson, Richard; Usov, Pavel M.
Journal of publication	CrystEngComm
Year of publication	2014
a	10.2589 ± 0.0002 Å
b	12.2242 ± 0.0002 Å
c	22.2473 ± 0.0005 Å
α	90°
β	95.29 ± 0.002°
γ	90°
Cell volume	2778.08 ± 0.09 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
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	0.0527
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.132
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7215814.cif
180489	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/58.	7215814.cif
113318	2014-05-10	cif/ Adding structures of 7215813, 7215814, 7215815, 7215816, 7215817, 7215818, 7215819, 7215820, 7215821, 7215822, 7215823, 7215824, 7215825, 7215826, 7215827 via cif-deposit CGI script.	7215814.cif