Information card for entry 1507055

Structure parameters

• Formula: C71 H72 Cl2 N2 P2 Ru Si2
• Calculated formula: C71 H72 Cl2 N2 P2 Ru Si2
• SMILES: [Ru]12([P](c3c(c4ccccc4c([Si](C)(C)C)c3)c3c([P]1(c1ccccc1)c1ccccc1)cc([Si](C)(C)C)c1ccccc31)(c1ccccc1)c1ccccc1)(Cl)([NH2][C@@H]([C@H]([NH2]2)c1ccccc1)c1ccccc1)Cl.Cc1ccccc1
• Title of publication: 4,4'-Disubstituted BINAPs for highly enantioselective Ru-catalyzed asymmetric hydrogenation of ketones.
• Authors of publication: Hu, Aiguo; Ngo, Helen L.; Lin, Wenbin
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 17
• Pages of publication: 2937 - 2940
• a: 11.856 ± 0.0003 Å
• b: 24.0874 ± 0.0006 Å
• c: 24.6255 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7032.6 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• 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: 0.0692
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No