Information card for entry 4504169

Structure parameters

• Chemical name: 4-Bromophenylboronic acid hydrate
• Formula: C6 H6 B Br O2.75
• Calculated formula: C6 H6 B Br O2.75
• SMILES: B(c1ccc(Br)cc1)(O)O.O
• 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: 14.427 ± 0.009 Å
• b: 24.973 ± 0.001 Å
• c: 9.901 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3567 ± 3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 72
• Hermann-Mauguin space group symbol: I b a m
• Hall space group symbol: -I 2 2c
• Residual factor for all reflections: 0.1099
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.2058
• Weighted residual factors for all reflections included in the refinement: 0.2311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No