Information card for entry 7208262

Structure parameters

• Common name: 5-aminosalicylic_acid
• Chemical name: 5-amino-2-hydroxobenzoic acid monohydrate
• Formula: C7 H7 N O3
• Calculated formula: C7 H7 N O3
• SMILES: c1(c(ccc(c1)[NH3+])O)C(=O)[O-]
• Title of publication: Surprisingly complex supramolecular behaviour in the crystal structures of a family of mono-substituted salicylic acids
• Authors of publication: Montis, Riccardo; Hursthouse, Michael B.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 5242
• a: 3.7239 ± 0.0002 Å
• b: 7.3696 ± 0.0004 Å
• c: 23.3107 ± 0.0011 Å
• α: 90°
• β: 91.806 ± 0.003°
• γ: 90°
• Cell volume: 639.41 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No