Crystallography Open Database

Information card for entry 4111425

Preview

Coordinates	4111425.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H39 Cl N2 P2 Ru
Calculated formula	C38 H38 Cl N2 P2 Ru
SMILES	[Ru]1(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[NH2]CC[NH2]1
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	13.3032 ± 0.0006 Å
b	14.062 ± 0.0004 Å
c	18.4444 ± 0.0008 Å
α	81.56 ± 0.002°
β	81.239 ± 0.002°
γ	89.956 ± 0.002°
Cell volume	3372.4 ± 0.2 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0892
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1423
Weighted residual factors for all reflections included in the refinement	0.1596
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4111425.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111425.cif
63024	2012-07-13	cif/ Adding structures of 4111425 via cif-deposit CGI script.	4111425.cif