Crystallography Open Database

Information card for entry 4122902

Preview

Coordinates	4122902.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H43 P3 Ru
Calculated formula	C45 H43 P3 Ru
SMILES	[Ru]12345([P](CC(C[P]2(c2ccccc2)c2ccccc2)(C)C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH2]=[C]5(C3)C4
Title of publication	Highly versatile catalytic hydrogenation of carboxylic and carbonic acid derivatives using a Ru-triphos complex: molecular control over selectivity and substrate scope.
Authors of publication	vom Stein, Thorsten; Meuresch, Markus; Limper, Dominik; Schmitz, Marc; Hölscher, Markus; Coetzee, Jacorien; Cole-Hamilton, David J; Klankermayer, Jürgen; Leitner, Walter
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	38
Pages of publication	13217 - 13225
a	20.291 ± 0.003 Å
b	10.2096 ± 0.0016 Å
c	17.982 ± 0.003 Å
α	90°
β	100.078 ± 0.004°
γ	90°
Cell volume	3667.7 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.1051
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1246
Weighted residual factors for all reflections included in the refinement	0.141
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
179031 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/29.	4122902.cif
126724	2014-11-10	cif/ Adding structures of 4122902 via cif-deposit CGI script.	4122902.cif