Information card for entry 1556109

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 ų
• 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 (-1/2*x+z,1/2*x,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 Fobs: No