Information card for entry 2004449

Structure parameters

• Common name: 3-Map
• Chemical name: 2-amino-3-methylpyridinium bromide monohydrate
• Formula: C6 H11 Br N2 O
• Calculated formula: C6 H11 Br N2 O
• SMILES: [Br-].O.[nH+]1c(N)c(ccc1)C
• Title of publication: 2-Amino-3-methylpyridinium Bromide Monohydrate
• Authors of publication: Coffey, T.; Robinson, W. T.; Turnbull, M. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 248 - 250
• a: 6.982 ± 0.001 Å
• b: 8.106 ± 0.006 Å
• c: 8.389 ± 0.001 Å
• α: 106.75 ± 0.04°
• β: 108.51 ± 0.04°
• γ: 97.3 ± 0.03°
• Cell volume: 418.4 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections: 0.1279
• Weighted residual factors for significantly intense reflections: 0.1079
• Goodness-of-fit parameter for all reflections: 0.998
• Goodness-of-fit parameter for significantly intense reflections: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No