Crystallography Open Database

Information card for entry 7202256

7202255 << 7202256 >> 7202257

Preview

Coordinates	7202256.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H17 N6
Calculated formula	C24 H17 N6
SMILES	c1ccccc1C[n+]1ccc(cc1)N.C(#N)C(C#N)=C1C=CC(C=C1)=C(C#N)C#N
Title of publication	A series of novel ion-pair complexes based on TCNQ: syntheses, crystal structures and properties
Authors of publication	Liu, Guang-Xiang; Xu, Heng; Ren, Xiao-Ming; Sun, Wei-Yin
Journal of publication	CrystEngComm
Year of publication	2008
Journal volume	10
Journal issue	11
Pages of publication	1574
a	11.702 ± 0.004 Å
b	8.678 ± 0.003 Å
c	22.271 ± 0.007 Å
α	90°
β	113.082 ± 0.015°
γ	90°
Cell volume	2080.6 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0703
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1597
Weighted residual factors for all reflections included in the refinement	0.1705
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180353 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/22.	7202256.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202256.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202256.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7202256.cif