Crystallography Open Database

Information card for entry 4104271

Preview

Coordinates	4104271.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H40 Cl N O P2 Ru
Calculated formula	C28 H40 Cl N O P2 Ru
SMILES	[RuH]12(Cl)([P](Cc3cccc4cc5cccc(c5[n]2c34)C[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)C#[O]
Title of publication	Direct Conversion of Alcohols to Acetals and H2 Catalyzed by an Acridine-Based Ruthenium Pincer Complex
Authors of publication	Chidambaram Gunanathan; Linda J. W. Shimon; David Milstein
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	3146 - 3147
a	15.2986 ± 0.0002 Å
b	17.1817 ± 0.0003 Å
c	21.8206 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	5735.67 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0928
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
178788 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/42.	4104271.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104271.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104271.cif
28794	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 4104271 via cif-deposit CGI script.	4104271.cif