Information card for entry 2013944

Structure parameters

• Chemical name: (3-Formylphenyl)boronic acid
• Formula: C7 H7 B O3
• Calculated formula: C7 H7 B O3
• SMILES: B(O)(O)c1cc(ccc1)C=O
• Title of publication: 3-Formylphenylboronic acid
• Authors of publication: Zarychta, Bartosz; Zaleski, Jacek; Sporzyński, Andrzej; Dąbrowski, Marek; Serwatowski, Janusz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o344 - o345
• a: 22.635 ± 0.002 Å
• b: 3.733 ± 0.0003 Å
• c: 17.126 ± 0.002 Å
• α: 90°
• β: 102.054 ± 0.008°
• γ: 90°
• Cell volume: 1415.2 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.099
• 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: Yes