Crystallography Open Database

Information card for entry 4064911

Preview

Coordinates	4064911.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H36 N P Ru
Calculated formula	C31 H36 N P Ru
SMILES	[Ru]123456([P](c7c(N1C)cccc7)(c1ccccc1)c1ccccc1)([c]1([cH]2[cH]3[c]4([cH]5[cH]61)C)C(C)C)CC
Title of publication	Phosphine‒Amido Complexes of Ruthenium and Mechanistic Implications for Ketone Transfer Hydrogenation Catalysis
Authors of publication	Hounjet, Lindsay J.; Ferguson, Michael J.; Cowie, Martin
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	15
Pages of publication	4108
a	9.8986 ± 0.0012 Å
b	18.572 ± 0.002 Å
c	14.3074 ± 0.0018 Å
α	90°
β	94.151 ± 0.001°
γ	90°
Cell volume	2623.3 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0365
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0791
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
178543 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/49.	4064911.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064911.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064911.cif
33089	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064911 via cif-deposit CGI script.	4064911.cif