Crystallography Open Database

Information card for entry 1519753

1519752 << 1519753 >> 1519754

Preview

Coordinates	1519753.cif

Structure parameters

Formula	C47 H39 Cl5 Fe Ni P3
Calculated formula	C47 H38 Cl5 Fe Ni P3
SMILES	[Ni]1(Cl)(Cl)[P]([c]23[cH]4[Fe]56789%102([c]2(P(c%11ccccc%11)c%11ccccc%11)[cH]5[cH]6[cH]7[cH]82)[c]3([cH]%10[cH]49)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.ClC(Cl)Cl
Title of publication	C46H38Cl2FeNiP3, CHCl3
Authors of publication	Butler, Ian R.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2005
Pages of publication	1106
a	10.6819 ± 0.0002 Å
b	28.4913 ± 0.0006 Å
c	15.1257 ± 0.0003 Å
α	90°
β	106.986 ± 0.001°
γ	90°
Cell volume	4402.56 ± 0.15 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0707
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1153
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	Yes
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.	1519753.cif
136975	2015-05-19	cif/ Adding structures of 1519753 via cif-deposit CGI script.	1519753.cif