Information card for entry 2017261

Structure parameters

• Chemical name: 3-hydroxyanilinium hydrogen phthalate
• Formula: C14 H13 N O5
• Calculated formula: C14 H13 N O5
• SMILES: [NH3+]c1cc(O)ccc1.O=C(O)c1c(cccc1)C(=O)[O-]
• Title of publication: N—H···O and O—H···O hydrogen-bonded supramolecular networks in 4-chloroanilinium, 2-hydroxyanilinium and 3-hydroxyanilinium hydrogen phthalates
• Authors of publication: Jagan, R.; Sivakumar, K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o414 - o418
• a: 5.8924 ± 0.0003 Å
• b: 8.1467 ± 0.0004 Å
• c: 25.6509 ± 0.0015 Å
• α: 90°
• β: 95.984 ± 0.002°
• γ: 90°
• Cell volume: 1224.63 ± 0.11 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0576
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes