Information card for entry 2018242

Structure parameters

• Common name: Xanthinium hydrogen sulfate hydrate
• Chemical name: 2,6-dioxo-1,2,3,6-tetrahydro-9<i>H</i>-purin-7-ium hydrogen sulfate monohydrate
• Formula: C5 H8 N4 O7 S
• Calculated formula: C5 H8 N4 O7 S
• SMILES: C1(=O)NC(=O)c2c(N1)[nH+]c[nH]2.S(=O)(=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: 5.183 ± 0.005 Å
• b: 24.805 ± 0.005 Å
• c: 7.701 ± 0.005 Å
• α: 90°
• β: 103.51 ± 0.005°
• γ: 90°
• Cell volume: 962.7 ± 1.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes