Information card for entry 2227664

Structure parameters

• Chemical name: 2-Amino-5-bromopyridinium 6-oxo-1,6-dihydropyridine-2-carboxylate monohydrate
• Formula: C11 H12 Br N3 O4
• Calculated formula: C11 H12 Br N3 O4
• SMILES: Brc1c[nH+]c(N)cc1.O=c1[nH]c(ccc1)C(=O)[O-].O
• Title of publication: 2-Amino-5-bromopyridinium 6-oxo-1,6-dihydropyridine-2-carboxylate monohydrate
• 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: o2246 - o2247
• a: 3.8616 ± 0.0001 Å
• b: 15.8227 ± 0.0002 Å
• c: 20.8961 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1276.77 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes