Information card for entry 2021701

Structure parameters

• Common name: Hypoxanthinium nitrate monohydrate
• Chemical name: 6-Oxo-1<i>H</i>,7<i>H</i>-purin-9-ium nitrate monohydrate
• Formula: C5 H7 N5 O5
• Calculated formula: C5 H7 N5 O5
• SMILES: O=c1[nH]cnc2[nH+]c[nH]c12.N(=O)(=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: 6.1381 ± 0.0004 Å
• b: 13.7467 ± 0.0008 Å
• c: 10.0349 ± 0.0005 Å
• α: 90°
• β: 95.813 ± 0.005°
• γ: 90°
• Cell volume: 842.38 ± 0.09 ų
• Cell temperature: 105.01 ± 0.11 K
• Ambient diffraction temperature: 105 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: 0.0623
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes