Information card for entry 1572511

Structure parameters

• Chemical name: 2,4-diamino-6-chloropyrimidin-3-ium 3-carboxypyrazine-2-carboxylate
• Formula: C10 H9 Cl N6 O4
• Calculated formula: C10 H9 Cl N6 O4
• SMILES: Clc1nc(N)[nH+]c(N)c1.O=C([O-])c1nccnc1C(=O)O
• 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: 9.83584 ± 0.00014 Å
• b: 15.2908 ± 0.0002 Å
• c: 8.52118 ± 0.00014 Å
• α: 90°
• β: 112.316 ± 0.0018°
• γ: 90°
• Cell volume: 1185.58 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0268
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No