Information card for entry 4519230

Structure parameters

• Formula: C50 H47 O2 P
• Calculated formula: C50 H47 O2 P
• Title of publication: Asymmetric C–H Activation for the Synthesis of P- and Axially Chiral Biaryl Phosphine Oxides by an Achiral Cp*Ir Catalyst with Chiral Carboxylic Amide
• Authors of publication: Zhang, Chao-Wei; Hu, Xian-Qi; Dai, Yuan-Hao; Yin, Peng; Wang, Chuanyong; Duan, Wei-Liang
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 193 - 199
• a: 12.5608 ± 0.0008 Å
• b: 12.5608 ± 0.0008 Å
• c: 22.1603 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3027.9 ± 0.3 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 4
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.1154
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No