Crystallography Open Database

Information card for entry 1519532

1519531 << 1519532 >> 1519533

Preview

Coordinates	1519532.cif

Structure parameters

Formula	C22 H34 Br2 Fe P2
Calculated formula	C22 H34 Br2 Fe P2
SMILES	[c]12([c]3([cH]4[cH]5[cH]1[Fe]16782345[c]2([c]1([cH]6[cH]7[cH]82)P(C(C)C)C(C)C)Br)P(C(C)C)C(C)C)Br
Title of publication	C22H34Br2FeP2
Authors of publication	Butler, Ian R.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	916
a	8.877 ± 0.001 Å
b	17.679 ± 0.003 Å
c	15.711 ± 0.003 Å
α	90°
β	103.859 ± 0.006°
γ	90°
Cell volume	2393.9 ± 0.7 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	0.0448
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0801
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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.	1519532.cif
136116	2015-05-12	cif/ Adding structures of 1519532 via cif-deposit CGI script.	1519532.cif