Crystallography Open Database

Information card for entry 4111427

Preview

Coordinates	4111427.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H85 N2 P4 Ru2
Calculated formula	C92 H85 N2 P4 Ru2
SMILES	[RuH]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)([P](c4ccccc4)(c4ccccc4)c4ccccc4)[NH]4=[CH]1[CH]2=[NH]3[RuH]4([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
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	10.4107 ± 0.0001 Å
b	14.1121 ± 0.0002 Å
c	27.0744 ± 0.0005 Å
α	97.828 ± 0.008°
β	97.705 ± 0.001°
γ	101.796 ± 0.001°
Cell volume	3803.25 ± 0.14 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0676
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4111427.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111427.cif
63026	2012-07-13	cif/ Adding structures of 4111427 via cif-deposit CGI script.	4111427.cif