Crystallography Open Database

Information card for entry 4111426

Preview

Coordinates	4111426.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H55 N2 O2 P3 Ru
Calculated formula	C54 H55 N2 O2 P3 Ru
SMILES	[RuH]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(OP(=O)(c2ccccc2)c2ccccc2)[NH2][C@H]2[C@H]([NH2]1)CCCC2
Title of publication	A Succession of Isomers of Ruthenium Dihydride Complexes. Which One Is the Ketone Hydrogenation Catalyst?
Authors of publication	Robert Abbel; Kamaluddin Abdur-Rashid; Michael Faatz; Alen Hadzovic; Alan J. Lough; Robert H. Morris
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	1870 - 1882
a	11.0741 ± 0.0002 Å
b	13.71 ± 0.0003 Å
c	16.8074 ± 0.0003 Å
α	84.21 ± 0.001°
β	82.089 ± 0.001°
γ	67.678 ± 0.001°
Cell volume	2334.82 ± 0.08 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0441
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0726
Weighted residual factors for all reflections included in the refinement	0.0761
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
178885 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/14.	4111426.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111426.cif
63025	2012-07-13	cif/ Adding structures of 4111426 via cif-deposit CGI script.	4111426.cif