Information card for entry 1560266

Structure parameters

• Formula: C123 H142 Cl10 F4 N4 O6 P4 Ru2
• Calculated formula: C123 H142 Cl10 F4 N4 O6 P4 Ru2
• 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: 13.3642 ± 0.0003 Å
• b: 15.0349 ± 0.0003 Å
• c: 18.4697 ± 0.0004 Å
• α: 89.212 ± 0.001°
• β: 76.738 ± 0.001°
• γ: 66.771 ± 0.001°
• Cell volume: 3307.09 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No