Crystallography Open Database

Information card for entry 1519483

1519482 << 1519483 >> 1519484

Preview

Coordinates	1519483.cif

Structure parameters

Formula	C17 H27 Fe I N2
Calculated formula	C17 H27 Fe I N2
SMILES	[I-].[Fe]12345678([cH]9[cH]6[cH]5[c]3(CN(C)C)[c]49C[N+](C)(C)C)[cH]3[cH]8[cH]1[cH]2[cH]73
Title of publication	C17H27FeIN2
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	909
a	12.1886 ± 0.0002 Å
b	9.5923 ± 0.0001 Å
c	31.3227 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3662.15 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0363
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.0607
Goodness-of-fit parameter for all reflections included in the refinement	1.147
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.	1519483.cif
136042	2015-05-11	cif/ Adding structures of 1519483 via cif-deposit CGI script.	1519483.cif