Information card for entry 1557354

Structure parameters

• Formula: C35 H37 Cl2 N O P2 Ru S
• Calculated formula: C35 H37 Cl2 N O P2 Ru S
• SMILES: [Ru]12([S](CC[NH]2CCP(=[O]1)(c1ccccc1)c1ccccc1)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)Cl
• 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: 12.599 ± 0.003 Å
• b: 9.671 ± 0.002 Å
• c: 27.353 ± 0.006 Å
• α: 90°
• β: 98.957 ± 0.002°
• γ: 90°
• Cell volume: 3292.2 ± 1.3 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: 0.0485
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No