Information card for entry 2018241

Structure parameters

• Common name: Xanthinium nitrate hydrate
• Chemical name: 2,6-dioxo-1,2,3,6-tetrahydro-9<i>H</i>-purin-7-ium nitrate monohydrate
• Formula: C5 H7 N5 O6
• Calculated formula: C5 H7 N5 O6
• SMILES: C1(=O)NC(=O)c2c(N1)[nH+]c[nH]2.N(=O)(=O)[O-].O
• Title of publication: Water-induced pseudo-quadruple hydrogen-bonding motifs in xanthine‒inorganic acid complexes
• Authors of publication: Sridhar, Balasubramanian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o382 - o386
• a: 5.0416 ± 0.0007 Å
• b: 7.4621 ± 0.001 Å
• c: 12.1396 ± 0.0016 Å
• α: 80.248 ± 0.002°
• β: 80.8 ± 0.002°
• γ: 75.657 ± 0.002°
• Cell volume: 432.74 ± 0.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes