Information card for entry 1572510

Structure parameters

• Chemical name: 2,4-diaminopyrimidin-1-ium 3-carboxypyrazine-2-carboxylate monohydrate
• Formula: C10 H12 N6 O5
• Calculated formula: C10 H12 N6 O5
• Title of publication: Recurrent Supramolecular Patterns in a Series of Salts of Heterocyclic Polyamines and Heterocyclic Dicarboxylic Acids: Synthesis, Single-Crystal X-ray Structure, Hirshfeld Surface Analysis, Energy Framework, and Quantum Chemical Calculations
• Authors of publication: Bojarska, Joanna; Łyczko, Krzysztof; Breza, Martin; Mieczkowski, Adam
• Journal of publication: Crystals
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 733
• a: 6.54619 ± 0.00005 Å
• b: 12.52881 ± 0.00009 Å
• c: 15.12082 ± 0.00015 Å
• α: 90°
• β: 92.4078 ± 0.0008°
• γ: 90°
• Cell volume: 1239.05 ± 0.018 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No