Information card for entry 4518964

Structure parameters

• Formula: C46 H46 F6 N6 P Rh
• Calculated formula: C46 H46 F6 N6 P Rh
• Title of publication: Enantioselective α-Fluorination and α-Chlorination of N-Acyl Pyrazoles Catalyzed by a Non-C2-Symmetric Chiral-at-Rhodium Catalyst
• Authors of publication: Grell, Yvonne; Xie, Xiulan; Ivlev, Sergei I.; Meggers, Eric
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 11396 - 11406
• a: 8.7967 ± 0.0005 Å
• b: 23.7327 ± 0.0015 Å
• c: 22.4247 ± 0.0014 Å
• α: 90°
• β: 95.521 ± 0.002°
• γ: 90°
• Cell volume: 4659.9 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0781
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No