Information card for entry 2022690

Structure parameters

• Chemical name: (4-Bromophenyl)(triphenylphosphanyl)borane
• Formula: C24 H21 B Br P
• Calculated formula: C24 H21 B Br P
• SMILES: Brc1ccc(cc1)[BH2][P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis, crystal structure and Hirshfeld analysis of triphenylphosphine–(4-bromophenyl)borane
• Authors of publication: Allen, Caleb J.; Olden, Alex M.; Yates, James L.; Wheeler, Kraig A.; Abbey, Eric R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 11
• a: 9.492 ± 0.0006 Å
• b: 10.0234 ± 0.0007 Å
• c: 12.0606 ± 0.0008 Å
• α: 81.515 ± 0.002°
• β: 74.038 ± 0.002°
• γ: 67.798 ± 0.002°
• Cell volume: 1020.21 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes