Information card for entry 1572516

Structure parameters

• Chemical name: 4,6-diamino-2-thiopyrimidin-1,3-dium 4-carboxythiophene-3-carboxylate
• Formula: C10 H10 N4 O4 S2
• Calculated formula: C10 H10 N4 O4 S2
• 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: 4.20086 ± 0.00014 Å
• b: 21.3241 ± 0.0007 Å
• c: 13.9944 ± 0.0004 Å
• α: 90°
• β: 91.394 ± 0.003°
• γ: 90°
• Cell volume: 1253.24 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No