Information card for entry 2235951

Structure parameters

• Chemical name: Anilinium 3,4-dihydroxybenzoate
• Formula: C13 H13 N O4
• Calculated formula: C13 H13 N O4
• SMILES: C(=O)(c1ccc(c(c1)O)O)[O-].c1(ccccc1)[NH3+]
• Title of publication: Anilinium 3,4-dihydroxybenzoate
• Authors of publication: Zhu, Si-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2597
• a: 6.8638 ± 0.0016 Å
• b: 11.566 ± 0.003 Å
• c: 15.4 ± 0.003 Å
• α: 88.98 ± 0.003°
• β: 87.517 ± 0.002°
• γ: 76.302 ± 0.002°
• Cell volume: 1186.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes