Crystallography Open Database

Information card for entry 1520420

1520419 << 1520420 >> 1520421

Preview

Coordinates	1520420.cif

Structure parameters

Formula	C12 H6 N4
Calculated formula	C12 H6 N4
SMILES	n1c(c2nc(ccc2)C#N)cccc1C#N
Title of publication	2,2'Bipyridyl-3,3'dicarbonitrile
Authors of publication	Coles, Simon J.; Hursthouse, Michael B.; Sengul, Abdurrahaman
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	624
a	3.7477 ± 0.0001 Å
b	10.0209 ± 0.0003 Å
c	12.8933 ± 0.0003 Å
α	90°
β	91.718 ± 0.002°
γ	90°
Cell volume	483.99 ± 0.02 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0612
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1326
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520420.cif
138914	2015-06-08	cif/ Adding structures of 1520420 via cif-deposit CGI script.	1520420.cif