Information card for entry 1545620

Structure parameters

• Chemical name: 2-Amino-3-methylpyridinium 2-carboxybenzoate
• Formula: C14 H14 N2 O4
• Calculated formula: C14 H14 N2 O4
• SMILES: c1(c(ccc[nH+]1)C)N.c1c(c(ccc1)C(=O)O)C(=O)[O-]
• Title of publication: 2-Amino-3-methylpyridinium hydrogen phthalate
• Authors of publication: Sivakumar, P.; Anzline, C.; Sudhahar, S.; Israel, S.; Chakkaravarthi, G.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 3
• Pages of publication: x170422
• a: 7.1675 ± 0.0004 Å
• b: 8.8143 ± 0.0006 Å
• c: 10.6613 ± 0.0007 Å
• α: 91.968 ± 0.004°
• β: 96.362 ± 0.003°
• γ: 94.745 ± 0.003°
• Cell volume: 666.46 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1254
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes