Information card for entry 4117653

Structure parameters

• Formula: C28 H50 B Cl2 F3 N O P2 Rh S
• Calculated formula: C28 H50 B Cl2 F3 N O P2 Rh S
• SMILES: [RhH]12([P](C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C(=O)c1c(cccc1)[S]2C)[N]#CC[B](F)(F)F.C(Cl)Cl
• Title of publication: Intermolecular Hydroacylation: High Activity Rhodium Catalysts Containing Small-Bite-Angle Diphosphine Ligands
• Authors of publication: Adrian B. Chaplin; Joel F. Hooper; Andrew S. Weller; Michael C. Willis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 4885 - 4897
• a: 9.8396 ± 0.0003 Å
• b: 10.9979 ± 0.0003 Å
• c: 15.9861 ± 0.0004 Å
• α: 90°
• β: 97.7476 ± 0.0012°
• γ: 90°
• Cell volume: 1714.14 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 10
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No