Information card for entry 2226121

Structure parameters

• Chemical name: 3-Aminophenylboronic acid monohydrate
• Formula: C6 H10 B N O3
• Calculated formula: C6 H10 B N O3
• SMILES: B(O)(O)c1cc(N)ccc1.O
• Title of publication: 3-Aminophenylboronic acid monohydrate
• Authors of publication: Vega, Araceli; Zarate, Maria; Tlahuext, Hugo; Höpfl, Herbert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1260
• a: 7.1211 ± 0.0008 Å
• b: 13.8548 ± 0.0015 Å
• c: 7.8475 ± 0.0008 Å
• α: 90°
• β: 100.663 ± 0.002°
• γ: 90°
• Cell volume: 760.88 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes