Crystallography Open Database

Information card for entry 7215813

Preview

Coordinates	7215813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H26 F4 N8 O4
Calculated formula	C44 H26 F4 N8 O4
SMILES	c1(cccc(c1)C[n+]1ccc2ccccc2c1)N(=O)=O.FC1C(=C(C#N)C#N)C(F)=C(F)C(=C(C#N)C#N)C=1F.c1(cccc(c1)C[n+]1cc2c(cc1)cccc2)N(=O)=O
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	9.1726 ± 0.0005 Å
b	10.6903 ± 0.0006 Å
c	10.7126 ± 0.0006 Å
α	73.15 ± 0.005°
β	80.841 ± 0.005°
γ	64.809 ± 0.005°
Cell volume	908.96 ± 0.1 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180489 (current)	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.	7215813.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.	7215813.cif