Information card for entry 2212772

Structure parameters

• Chemical name: 3-aminopyridinium 2,4-dihydroxybenzoate
• Formula: C12 H12 N2 O4
• Calculated formula: C12 H12 N2 O4
• SMILES: c1(c(cc(cc1)O)O)C(=O)[O-].c1c(ccc[nH+]1)N
• Title of publication: 3-Aminopyridinium 2,4-dihydroxybenzoate: a three-dimensional supramolecular adduct assembled <i>via</i> hydrogen bonds
• Authors of publication: Wang, Zi-Liang; Xie, Jian-Gang; Wei, Lin-Heng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1579 - o1580
• a: 11.7788 ± 0.0015 Å
• b: 8.5808 ± 0.0011 Å
• c: 12.334 ± 0.0016 Å
• α: 90°
• β: 111.113 ± 0.002°
• γ: 90°
• Cell volume: 1162.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes