Crystallography Open Database

Information card for entry 7227053

Preview

Coordinates	7227053.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H19 F4 N6
Calculated formula	C26 H19 F4 N6
SMILES	C[NH+](C)c1c2c(ccc1)cccc2N(C)C.FC1C(C(F)=C(F)C(C=1F)=C(C#N)C#N)=C(C#N)C#N
Title of publication	Structural and optical investigations of charge transfer complexes involving the radical anions of TCNQ and F4TCNQ
Authors of publication	Sutton, Ashley L.; Abrahams, Brendan F.; D'Alessandro, Deanna M.; Hudson, Timothy A.; Robson, Richard; Usov, Pavel M.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	46
Pages of publication	8906
a	7.1455 ± 0.0004 Å
b	9.884 ± 0.0007 Å
c	16.27 ± 0.0009 Å
α	82.795 ± 0.005°
β	89.046 ± 0.005°
γ	82.02 ± 0.006°
Cell volume	1128.97 ± 0.12 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0973
Residual factor for significantly intense reflections	0.0781
Weighted residual factors for significantly intense reflections	0.2886
Weighted residual factors for all reflections included in the refinement	0.3038
Goodness-of-fit parameter for all reflections included in the refinement	1.245
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
190067 (current)	2017-01-09	cif/ Updating files of 7227043, 7227044, 7227045, 7227046, 7227047, 7227048, 7227049, 7227050, 7227051, 7227052, 7227053, 7227054 Original log message: Adding full bibliography for 7227043--7227054.cif.	7227053.cif
188363	2016-11-10	cif/ Adding structures of 7227043, 7227044, 7227045, 7227046, 7227047, 7227048, 7227049, 7227050, 7227051, 7227052, 7227053, 7227054 via cif-deposit CGI script.	7227053.cif