Information card for entry 7158712

Structure parameters

• Formula: C31 H33 B Br O2 P
• Calculated formula: C31 H33 B Br O2 P
• SMILES: [Br-].[P+](c1c(cccc1)B1OC(C(O1)(C)C)(C)C)(c1ccccc1)(c1ccccc1)Cc1ccccc1
• Title of publication: Relative Rates of Alkylation for B-Substituted Triarylphosphines: An ortho-Boron Group Enhances Reactivity on Phosphorus.
• Authors of publication: Mancinelli, Joseph P.; Liu, SB; Wilkerson-Hill, Sidney M
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 9.7302 ± 0.0003 Å
• b: 15.9096 ± 0.0004 Å
• c: 17.8875 ± 0.0007 Å
• α: 90°
• β: 92.761 ± 0.003°
• γ: 90°
• Cell volume: 2765.83 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0863
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections: 0.1485
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0242
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No