Crystallography Open Database

Information card for entry 4103586

Preview

Coordinates	4103586.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H28 Cl N2 O P Ru
Calculated formula	C20 H28 Cl N2 O P Ru
SMILES	[RuH]12(Cl)([P](Cc3[n]2c(c2[n]1cccc2)ccc3)(C(C)(C)C)C(C)(C)C)C#[O]
Title of publication	Direct Hydrogenation of Amides to Alcohols and Amines under Mild Conditions
Authors of publication	Ekambaram Balaraman; Boopathy Gnanaprakasam; Linda J. W. Shimon; David Milstein
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	16756 - 16758
a	8.138 ± 0.0002 Å
b	14.3161 ± 0.0002 Å
c	17.5802 ± 0.0003 Å
α	90°
β	92.253 ± 0.001°
γ	90°
Cell volume	2046.59 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0781
Weighted residual factors for all reflections included in the refinement	0.0834
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
178781 (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 4/10/35.	4103586.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103586.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103586.cif
26576	2011-09-22	../uploads/cif-deposit/cod/cif Adding structures of 4103586 via cif-deposit CGI script.	4103586.cif