Information card for entry 2015962

Structure parameters

• Chemical name: 2-amino-4,6-dimethoxypyrimidinium 6-carboxypyridine-2-carboxylate monohydrate
• Formula: C13 H16 N4 O7
• Calculated formula: C13 H16 N4 O7
• SMILES: O(c1nc([nH+]c(OC)c1)N)C.[O-]C(=O)c1nc(ccc1)C(=O)O.O
• Title of publication: Hydrogen-bonded supramolecular motifs in 2-amino-4,6-dimethoxypyrimidinium 4-hydroxybenzoate monohydrate, 2-amino-4,6-dimethoxypyrimidinium 6-carboxypyridine-2-carboxylate monohydrate and 2-amino-4,6-dimethoxypyrimidinium hydrogen (2<i>R</i>,3<i>R</i>)-tartrate 2-amino-4,6-dimethoxypyrimidine
• Authors of publication: Kaliyaperumal Thanigaimani; Packianathan Thomas Muthiah; Daniel E. Lynch
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o295 - o300
• a: 6.8247 ± 0.0006 Å
• b: 7.9273 ± 0.0005 Å
• c: 14.4038 ± 0.001 Å
• α: 82.558 ± 0.005°
• β: 88.133 ± 0.004°
• γ: 75.075 ± 0.005°
• Cell volume: 746.63 ± 0.1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes