Information card for entry 4022263

Structure parameters

• Formula: C56 H58 Cl2 N4 O4 P2 Ru
• Calculated formula: C56 H58 Cl2 N4 O4 P2 Ru
• SMILES: [Ru]12(Cl)(Cl)([P](c3cc(OC)nc(OC)c3c3c([P]1(c1ccc(cc1)C)c1ccc(cc1)C)cc(OC)nc3OC)(c1ccc(cc1)C)c1ccc(cc1)C)[NH2][C@@H]([C@H]([NH2]2)c1ccccc1)c1ccccc1
• Title of publication: Air-Stable Catalysts for Highly Efficient and Enantioselective Hydrogenation of Aromatic Ketones
• Authors of publication: Jing Wu; Hua Chen; Waihim Kwok; Rongwei Guo; Zhongyuan Zhou; Chihung Yeung; Albert S. C. Chan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2002
• Journal volume: 67
• Pages of publication: 7908 - 7910
• a: 25.073 ± 0.003 Å
• b: 17.012 ± 0.003 Å
• c: 13.935 ± 0.002 Å
• α: 90°
• β: 91.307 ± 0.004°
• γ: 90°
• Cell volume: 5942.6 ± 1.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.1748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No