Information card for entry 1557358

Structure parameters

• Formula: C36 H39 Cl4 N P2 Ru S
• Calculated formula: C36 H39 Cl4 N P2 Ru S
• 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: 10.4094 ± 0.0009 Å
• b: 13.855 ± 0.0011 Å
• c: 13.8759 ± 0.0011 Å
• α: 72.843 ± 0.001°
• β: 74.273 ± 0.001°
• γ: 73.643 ± 0.001°
• Cell volume: 1795.8 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.024
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No