Information card for entry 1557355

Structure parameters

• Formula: C41 H41 Cl2 N O P2 Ru S
• Calculated formula: C41 H41 Cl2 N O P2 Ru S
• SMILES: [Ru]12([S](CC[NH]2CCP(=[O]1)(c1ccccc1)c1ccccc1)Cc1ccccc1)(Cl)(Cl)[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: 17.8808 ± 0.0015 Å
• b: 10.6576 ± 0.0009 Å
• c: 19.6658 ± 0.0017 Å
• α: 90°
• β: 96.36 ± 0.0015°
• γ: 90°
• Cell volume: 3724.6 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 2.55
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No