Information card for entry 2235213

Structure parameters

• Chemical name: 4-Hydroxyanilinium 2-carboxyacetate
• Formula: C9 H11 N O5
• Calculated formula: C9 H11 N O5
• SMILES: Oc1ccc(cc1)[NH3+].[O-]C(=O)CC(=O)O
• Title of publication: 4-Hydroxyanilinium 2-carboxyacetate
• Authors of publication: Wang, Ying-Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1937
• a: 5.1416 ± 0.0001 Å
• b: 22.5507 ± 0.0007 Å
• c: 7.8176 ± 0.0003 Å
• α: 90°
• β: 97.827 ± 0.001°
• γ: 90°
• Cell volume: 897.98 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0674
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes