Crystallography Open Database

Information card for entry 7227043

Preview

Coordinates	7227043.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H14 N5
Calculated formula	C22 H14 N5
SMILES	C[n+]1c2ccccc2ccc1.C(#N)C(C#N)=C1C=CC(C=C1)=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	7.5189 ± 0.0007 Å
b	8.8078 ± 0.0007 Å
c	13.135 ± 0.001 Å
α	87.752 ± 0.006°
β	89.74 ± 0.007°
γ	80.065 ± 0.007°
Cell volume	856.16 ± 0.12 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130.01 ± 0.1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0722
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1713
Weighted residual factors for all reflections included in the refinement	0.1793
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	7227043.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.	7227043.cif