Crystallography Open Database

Information card for entry 1556109

Preview

Coordinates	1556109.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67.5 H54.5 Br2 Cl2 N2 O6 P2 Ru
Calculated formula	C67.46 H48 Br2 Cl2 N2 O6 P2 Ru
SMILES	c1ccccc1[C@H]1[C@H](c2ccccc2)[NH2][Ru]([NH2]1)([P]1(c2c(Br)cccc2)Oc2c(c3c(cc2)cccc3)c2c(ccc3c2cccc3)O1)(Cl)([P]1(Oc2ccc3ccccc3c2c2c3ccccc3ccc2O1)c1ccccc1Br)Cl.O.CO
Title of publication	Asymmetric hydrogenation of ketones using a ruthenium(II) catalyst containing BINOL-derived monodonor phosphorus-donor ligands.
Authors of publication	Xu, Yingjian; Alcock, Nat W.; Clarkson, Guy J.; Docherty, Gordon; Woodward, Gary; Wills, Martin
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	22
Pages of publication	4105 - 4107
a	16.649 ± 0.002 Å
b	19.163 ± 0.002 Å
c	27.224 ± 0.003 Å
α	90°
β	90°
γ	89.58°
Cell volume	8685.4 ± 1.7 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1 (c,2*a+c,b)
Hall space group symbol	P 2yb (-1/2x+z,1/2x,y)
Residual factor for all reflections	0.212
Residual factor for significantly intense reflections	0.0962
Weighted residual factors for significantly intense reflections	0.2069
Weighted residual factors for all reflections included in the refinement	0.2447
Goodness-of-fit parameter for all reflections included in the refinement	0.85
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
243471 (current)	2019-11-26	cif/ Adding structures of 1556109 via cif-deposit CGI script.	1556109.cif