Information card for entry 1572513

Structure parameters

• Chemical name: '2,6-diamino-5-azapurin-9-ium 3-carboxypyrazine-2-carboxylate 2,6-diamino-5-azapurine sesquihydrate'
• Formula: C14 H17 N16 O5.5
• Calculated formula: C14 H17 N16 O5.5
• 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: 25.774 ± 0.0005 Å
• b: 6.56343 ± 0.00009 Å
• c: 26.4567 ± 0.0005 Å
• α: 90°
• β: 116.307 ± 0.003°
• γ: 90°
• Cell volume: 4012.05 ± 0.16 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No