Information card for entry 2205076

Structure parameters

• Common name: p-bromophenylboronic acid
• Chemical name: 4-bromophenylboronic acid'
• Formula: C6.08 H6.24 B Br O2.04
• Calculated formula: C6.08 H6.24 B Br O2.04
• SMILES: OB(c1ccc(cc1)Br)O
• Title of publication: 4-Bromophenylboronic acid ethanol 0.04-solvate
• Authors of publication: Bhuvanesh, Nattamai S. P.; Reibenspies, Joseph H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o362 - o364
• a: 29.1857 ± 0.0011 Å
• b: 9.8249 ± 0.0004 Å
• c: 12.0285 ± 0.0005 Å
• α: 90°
• β: 101.902 ± 0.002°
• γ: 90°
• Cell volume: 3375 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes