Information card for entry 1560264

Structure parameters

• Formula: C55 H68 Cl2 N2 O3 P2 Ru
• Calculated formula: C55 H68 Cl2 N2 O3 P2 Ru
• SMILES: [Ru]12(Cl)(Cl)([P]3(Oc4c(cc(cc4c4c(O3)c(cc(c4)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)OC[P]1(c1ccccc1)c1ccccc1)[NH2][C@H]([C@@H]([NH2]2)c1ccccc1)c1ccccc1
• Title of publication: A combined experimental and computational study to decipher complexity in the asymmetric hydrogenation of imines with Ru catalysts bearing atropisomerizable ligands
• Authors of publication: León, Félix; Comas-Vives, Aleix; Álvarez, Eleuterio; Pizzano, Antonio
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 2497 - 2511
• a: 14.485 ± 0.003 Å
• b: 13.276 ± 0.003 Å
• c: 16.008 ± 0.004 Å
• α: 90°
• β: 104.344 ± 0.006°
• γ: 90°
• Cell volume: 2982.4 ± 1.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.219
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No