Information card for entry 2227317

Structure parameters

• Common name: 2-amino-4-methylpyridinium sorbate dihydrate
• Chemical name: 2-Amino-4-methylpyridinium hexa-2,4-dienoate dihydrate
• Formula: C12 H20 N2 O4
• Calculated formula: C12 H20 N2 O4
• SMILES: [nH+]1ccc(cc1N)C.O=C([O-])/C=C/C=C/C.O.O
• Title of publication: 2-Amino-4-methylpyridinium hexa-2,4-dienoate dihydrate
• 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: o2397 - o2398
• a: 8.8233 ± 0.0004 Å
• b: 12.6783 ± 0.0006 Å
• c: 13.1647 ± 0.0006 Å
• α: 90°
• β: 108.279 ± 0.001°
• γ: 90°
• Cell volume: 1398.35 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0566
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes