Information card for entry 4514898

Structure parameters

• Formula: C21 H22 B P
• Calculated formula: C21 H22 B P
• SMILES: [P](c1ccccc1)(c1ccccc1)(C1(c2ccccc2)CC1)[BH3]
• Title of publication: Decarboxylative Phosphine Synthesis: Insights into the Catalytic, Autocatalytic, and Inhibitory Roles of Additives and Intermediates
• Authors of publication: Jin, Shengfei; Haug, Graham C.; Nguyen, Vu T.; Flores-Hansen, Carsten; Arman, Hadi D.; Larionov, Oleg V.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 9764
• a: 8.0198 ± 0.0001 Å
• b: 15.1635 ± 0.0003 Å
• c: 14.6975 ± 0.0003 Å
• α: 90°
• β: 95.659 ± 0.002°
• γ: 90°
• Cell volume: 1778.63 ± 0.06 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No