Crystallography Open Database

Information card for entry 1519790

1519789 << 1519790 >> 1519791

Preview

Coordinates	1519790.cif

Structure parameters

Formula	C18 H11 Cl Fe N2
Calculated formula	C18 H11 Cl Fe N2
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)c1c(cc(c(c1)C#N)C#N)Cl
Title of publication	C18H11ClFeN2
Authors of publication	Barnes, Sarah; Holliman, Peter J.; Male, Louise; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	105
a	7.373 ± 0.0005 Å
b	13.2476 ± 0.001 Å
c	30.324 ± 0.002 Å
α	90°
β	93.123 ± 0.004°
γ	90°
Cell volume	2957.5 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.1121
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1245
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	1519790.cif
137059	2015-05-20	cif/ Adding structures of 1519790 via cif-deposit CGI script.	1519790.cif