Information card for entry 2312311

Structure parameters

• Chemical name: 2,4,6-Triaminopyrimidinediium pyridine-2,6-dicarboxylate dihydrate
• Formula: C11 H16 N6 O6
• Calculated formula: C11 H16 N6 O6
• SMILES: O=C([O-])c1nc(ccc1)C(=O)[O-].O.O.[nH+]1c([nH+]c(N)cc1N)N
• Title of publication: Supramolecular interactions in some organic hydrated 2,4,6-triaminopyrimidinium carboxylate and sulfate salts.
• Authors of publication: Sangavi, Marimuthu; Kumaraguru, Narayanasamy; McMillen, Colin D.; Butcher, Ray J.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 10
• a: 8.2567 ± 0.001 Å
• b: 12.7736 ± 0.0014 Å
• c: 13.2612 ± 0.0017 Å
• α: 90°
• β: 102.433 ± 0.005°
• γ: 90°
• Cell volume: 1365.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0459
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes