Information card for entry 2021704

Structure parameters

• Common name: Hydroxonium hypoxanthinium dinitrate dihydrate
• Chemical name: Oxidanium 6-Oxo-1<i>H</i>,7<i>H</i>-purin-9-ium dinitrate dihydrate
• Formula: C5 H12 N6 O10
• Calculated formula: C5 H12 N6 O10
• SMILES: O=c1[nH]cnc2[nH+]c[nH]c12.N(=O)(=O)[O-].O.[OH2][H+][OH2].N(=O)(=O)[O-]
• Title of publication: Differences and similarities among hypoxanthinium nitrate hydrate structures
• Authors of publication: Cabaj, Małgorzata Katarzyna; Gajda, Roman; Hoser, Anna; Makal, Anna; Dominiak, Paulina Maria
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 8
• a: 10.9025 ± 0.0004 Å
• b: 10.1712 ± 0.0003 Å
• c: 11.3174 ± 0.0004 Å
• α: 90°
• β: 105.264 ± 0.004°
• γ: 90°
• Cell volume: 1210.73 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 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: 0.049
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes