Information card for entry 2229029

Structure parameters

• Chemical name: 5-Carboxy-2,4-dihydroxyanilinium chloride dihydrate
• Formula: C7 H12 Cl N O6
• Calculated formula: C7 H12 Cl N O6
• SMILES: OC(=O)c1c(O)cc(O)c([NH3+])c1.O.O.[Cl-]
• Title of publication: 5-Carboxy-2,4-dihydroxyanilinium chloride dihydrate
• Authors of publication: Naz, Syeda Sohaila; Islam, Nazar Ul; Tahir, M. Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o299
• a: 6.0285 ± 0.0008 Å
• b: 7.9597 ± 0.0008 Å
• c: 10.957 ± 0.0013 Å
• α: 100.135 ± 0.005°
• β: 97.162 ± 0.004°
• γ: 92.921 ± 0.005°
• Cell volume: 512.1 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes