Information card for entry 4506222

Structure parameters

• Common name: 4ASA_NH4_I
• Formula: C7 H10 N2 O3
• Calculated formula: C7 H10 N2 O3
• SMILES: Oc1c(ccc(N)c1)C(=O)[O-].[NH4+]
• Title of publication: Polymorphic Ammonium Salts of the Antibiotic 4-Aminosalicylic Acid
• Authors of publication: André, Vânia; Duarte, M. Teresa; Braga, Dario; Grepioni, Fabrizia
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 3082
• a: 4.7938 ± 0.0005 Å
• b: 6.2178 ± 0.0005 Å
• c: 26.844 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 800.14 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1569
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No