Crystallography Open Database

Information card for entry 1519812

1519811 << 1519812 >> 1519813

Preview

Coordinates	1519812.cif

Structure parameters

Formula	C12 H8 Fe N2
Calculated formula	C12 H8 Fe N2
SMILES	[Fe]12345678([c]9(C#N)[c]1(C#N)[cH]3[cH]4[cH]29)[cH]1[cH]5[cH]7[cH]8[cH]61
Title of publication	C12H8FeN2
Authors of publication	Connell, Arthur; Holliman, Peter J.; Male, Louise; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	341
a	6.5148 ± 0.0003 Å
b	11.4581 ± 0.0005 Å
c	6.8511 ± 0.0002 Å
α	90°
β	111.601 ± 0.002°
γ	90°
Cell volume	475.5 ± 0.03 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	1.393
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.	1519812.cif
137114	2015-05-21	cif/ Adding structures of 1519812 via cif-deposit CGI script.	1519812.cif