Information card for entry 2015617

Structure parameters

• Common name: 2-aminotherephtalic acid chlorohydrate and hydrate
• Chemical name: 2,5-Dicarboxyanilinium chloride monohydrate
• Formula: C8 H10 Cl N O5
• Calculated formula: C8 H10 Cl N O5
• SMILES: c1(c(cc(cc1)C(=O)O)[NH3+])C(=O)O.O.[Cl-]
• Title of publication: 2,5-Dicarboxyanilinium chloride monohydrate
• Authors of publication: Bruno, Giuseppe; Rotondo, Archimede; Brancatelli, Giovanna; Nicoló, Francesco; Marino, Nadia
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o587 - o589
• a: 6.517 ± 0.001 Å
• b: 16.67 ± 0.003 Å
• c: 9.56 ± 0.002 Å
• α: 90°
• β: 108.69 ± 0.02°
• γ: 90°
• Cell volume: 983.8 ± 0.3 ų
• Cell temperature: 298 ± 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 significantly intense reflections: 0.0432
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes