Information card for entry 2209581

Structure parameters

• Chemical name: 2-amino-6-methylpyridinium 2-formylbenzoate monohydrate
• Formula: C14 H16 N2 O4
• Calculated formula: C14 H16 N2 O4
• SMILES: c1(c(cccc1)C=O)C(=O)[O-].c1(cccc(C)[nH+]1)N.O
• Title of publication: 2-Amino-6-methylpyridinium 2-formylbenzoate monohydrate
• Authors of publication: Büyükgüngör, Orhan; Odabaşoglu, Mustafa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2749 - o2750
• a: 34.171 ± 0.003 Å
• b: 4.922 ± 0.0003 Å
• c: 19.4423 ± 0.0017 Å
• α: 90°
• β: 123.172 ± 0.006°
• γ: 90°
• Cell volume: 2737.1 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes