Information card for entry 2225378

Structure parameters

• Chemical name: 2-Amino-5-methylpyridinium nicotinate
• Formula: C12 H13 N3 O2
• Calculated formula: C12 H13 N3 O2
• SMILES: [nH+]1c(N)ccc(c1)C.[O-]C(=O)c1cccnc1
• Title of publication: 2-Amino-5-methylpyridinium nicotinate
• Authors of publication: Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o662
• a: 9.4877 ± 0.0003 Å
• b: 11.1403 ± 0.0003 Å
• c: 11.7611 ± 0.0003 Å
• α: 90°
• β: 110.113 ± 0.002°
• γ: 90°
• Cell volume: 1167.29 ± 0.06 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.097
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes