Information card for entry 1560265

Structure parameters

• Formula: C50 H58 Cl4 N2 O5 P2 Ru
• Calculated formula: C50 H58 Cl4 N2 O5 P2 Ru
• SMILES: [Ru]12(Cl)(Cl)([P]3(OC[P]1(c1ccccc1)c1ccccc1)Oc1c(cc(OC)cc1C(C)(C)C)c1c(O3)c(cc(OC)c1)C(C)(C)C)[NH2][C@H](c1ccccc1)[C@H]([NH2]2)c1ccccc1.ClCCl
• 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: 29.604 ± 0.014 Å
• b: 12.869 ± 0.004 Å
• c: 29.396 ± 0.014 Å
• α: 90°
• β: 114.68 ± 0.02°
• γ: 90°
• Cell volume: 10176 ± 8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1347
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No