Information card for entry 2209889

Structure parameters

• Chemical name: Pyridine-2,6-dicarboxylic acid‒pyridine-4-carboxamide‒water (1/1/1)
• Formula: C13 H13 N3 O6
• Calculated formula: C13 H13 N3 O6
• SMILES: O.O=C(O)c1nc(ccc1)C(=O)O.O=C(N)c1ccncc1
• Title of publication: Pyridine-2,6-dicarboxylic acid‒pyridine-4-carboxamide‒water (1/1/1)
• Authors of publication: Aghabozorg, Hossein; Ghadermazi, Mohammad; Attar Gharamaleki, Jafar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3445 - o3447
• a: 13.41 ± 0.003 Å
• b: 5.0467 ± 0.001 Å
• c: 19.937 ± 0.004 Å
• α: 90°
• β: 100.85 ± 0.03°
• γ: 90°
• Cell volume: 1325.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0779
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes