Information card for entry 4511984

Structure parameters

• Formula: C65.5 H70.875 F3 N2 O9.125 P4 Rh S
• Calculated formula: C65.5 H71.0001 F3 N2 O9.125 P4 Rh S
• Title of publication: The Influence of the Second and Outer Coordination Spheres on Rh(diphosphine)2 CO2 Hydrogenation Catalysts
• Authors of publication: Bays, John Timothy; Priyadarshani, Nilusha; Jeletic, Matthew S.; Hulley, Elliot B.; Miller, Deanna L.; Linehan, John C.; Shaw, Wendy J.
• Journal of publication: ACS Catalysis
• Year of publication: 2014
• Pages of publication: 140903144432009
• a: 12.4663 ± 0.0014 Å
• b: 47.636 ± 0.005 Å
• c: 42.394 ± 0.005 Å
• α: 90°
• β: 91.499 ± 0.004°
• γ: 90°
• Cell volume: 25167 ± 5 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140.15 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: 0.0966
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No