Information card for entry 1557356

Structure parameters

• Formula: C38 H43 Cl2 N O P2 Ru S
• Calculated formula: C38 H43 Cl2 N O P2 Ru S
• SMILES: [Ru]12(Cl)(Cl)([S](CC[NH]2CCP(=[O]1)(c1ccccc1)c1ccccc1)C(C)(C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Engineering Catalysts for Selective Ester Hydrogenation
• Authors of publication: Dub, Pavel A.; Batrice, Rami J.; Gordon, John C.; Scott, Brian L.; Minko, Yury; Schmidt, Jurgen G.; Williams, Robert F.
• Journal of publication: Organic Process Research & Development
• Year of publication: 2020
• a: 11.84 ± 0.02 Å
• b: 31.81 ± 0.05 Å
• c: 10.563 ± 0.018 Å
• α: 90°
• β: 111.468 ± 0.018°
• γ: 90°
• Cell volume: 3702 ± 11 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1814
• Residual factor for significantly intense reflections: 0.1235
• Weighted residual factors for significantly intense reflections: 0.2626
• Weighted residual factors for all reflections included in the refinement: 0.2766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.593
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No