Information card for entry 4504168

Structure parameters

• Common name: 4-Bromophenylboronic acid
• Formula: C6 H6 B Br O2
• Calculated formula: C6 H6 B Br O2
• SMILES: Brc1ccc(B(O)O)cc1
• Title of publication: Supramolecular Architecture in Some 4-Halophenylboronic Acids
• Authors of publication: Shimpi, Manishkumar R.; SeethaLekshmi, Nanappan; Pedireddi, Venkateswara Rao
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 1958
• a: 5.01 ± 0.003 Å
• b: 7.241 ± 0.004 Å
• c: 10.989 ± 0.006 Å
• α: 103.3 ± 0.08°
• β: 97.06 ± 0.09°
• γ: 100.52 ± 0.09°
• Cell volume: 375.7 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0687
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No