Crystallography Open Database

Information card for entry 4115631

Preview

Coordinates	4115631.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	RuH2(R-binap)(tmen)
Formula	C50 H50 N2 P2 Ru
Calculated formula	C50 H50 N2 P2 Ru
SMILES	[RuH2]12([P](c3c(c4c(cc3)cccc4)c3c([P]1(c1ccccc1)c1ccccc1)ccc1ccccc31)(c1ccccc1)c1ccccc1)[NH2]C(C([NH2]2)(C)C)(C)C
Title of publication	Catalytic Cycle for the Asymmetric Hydrogenation of Prochiral Ketones to Chiral Alcohols: Direct Hydride and Proton Transfer from Chiral Catalysts trans-Ru(H)2(diphosphine)(diamine) to Ketones and Direct Addition of Dihydrogen to the Resulting Hydridoamido Complexes
Authors of publication	Kamaluddin Abdur-Rashid; Michael Faatz; Alan J. Lough; Robert H. Morris
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	7473 - 7474
a	14.4792 ± 0.0002 Å
b	14.5693 ± 0.0002 Å
c	19.7456 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4165.37 ± 0.1 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0699
Weighted residual factors for all reflections included in the refinement	0.0739
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4115631.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115631.cif
69233	2012-12-04	cif/ Adding structures of 4115631 via cif-deposit CGI script.	4115631.cif