Information card for entry 4519229

Structure parameters

• Formula: C44 H37 O P
• Calculated formula: C44 H37 O P
• SMILES: [P@@](=O)(c1c(c2c(c(c3ccccc3)c(c3c2cccc3)c2ccccc2)c2ccccc2)cccc1)(c1ccccc1)C(C)(C)C
• 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: 8.3799 ± 0.0005 Å
• b: 15.5214 ± 0.0011 Å
• c: 26.1574 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3402.2 ± 0.4 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1471
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No