Crystallography Open Database

Information card for entry 1519482

1519481 << 1519482 >> 1519483

Preview

Coordinates	1519482.cif

Structure parameters

Formula	C19 H29 Cl6 Fe I N2
Calculated formula	C19 H29 Cl6 Fe I N2
SMILES	[I-].[Fe]12345678([cH]9[cH]6[cH]3[c]4([c]29CN(C)C)C[N+](C)(C)C)[cH]2[cH]1[cH]5[cH]7[cH]82.ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	C19H29Cl6FeIN2
Authors of publication	Butler, Ian R.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	908
a	13.853 ± 0.004 Å
b	12.661 ± 0.004 Å
c	16.39 ± 0.004 Å
α	90°
β	105.906 ± 0.002°
γ	90°
Cell volume	2764.6 ± 1.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.1014
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1323
Weighted residual factors for all reflections included in the refinement	0.1527
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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.	1519482.cif
136041	2015-05-11	cif/ Adding structures of 1519482 via cif-deposit CGI script.	1519482.cif