Information card for entry 1557357

Structure parameters

• Formula: C40 H39 Cl2 N O P2 Ru S
• Calculated formula: C40 H39 Cl2 N O P2 Ru S
• SMILES: [Ru]12(Cl)(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[S](CC[NH]2CCP(=[O]1)(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: 10.2315 ± 0.0019 Å
• b: 22.51 ± 0.004 Å
• c: 31.197 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7185 ± 2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No