Information card for entry 2228082

Structure parameters

• Common name: 2-amino-5-methylpyridinium hydrogen phthalate
• Chemical name: 2-Amino-5-methylpyridinium 2-carboxybenzoate
• Formula: C14 H14 N2 O4
• Calculated formula: C14 H14 N2 O4
• SMILES: OC(=O)c1ccccc1C(=O)[O-].[nH+]1c(N)ccc(c1)C
• Title of publication: 2-Amino-5-methylpyridinium 2-carboxybenzoate
• Authors of publication: Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2192 - o2193
• a: 11.3853 ± 0.0002 Å
• b: 8.8203 ± 0.0002 Å
• c: 13.4617 ± 0.0003 Å
• α: 90°
• β: 101.54 ± 0.002°
• γ: 90°
• Cell volume: 1324.52 ± 0.05 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: 0.0776
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes