Information card for entry 2005681

Structure parameters

• Common name: sulfuric acid monohydrate
• Chemical name: oxonium hydrogen sulfate
• Formula: H4 O5 S
• Calculated formula: H4 O5 S
• SMILES: S(=O)(=O)([O-])O.[OH3+]
• Title of publication: Reinvestigation of Crystalline Sulfuric Acid and Oxonium Hydrogensulfate
• Authors of publication: Kemnitz, E.; Werner, C.; Trojanov, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2665 - 2668
• a: 7.077 ± 0.001 Å
• b: 6.955 ± 0.001 Å
• c: 8.15 ± 0.002 Å
• α: 90°
• β: 106.18 ± 0.03°
• γ: 90°
• Cell volume: 385.26 ± 0.14 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for all reflections: 0.1075
• Weighted residual factors for significantly intense reflections: 0.0858
• Goodness-of-fit parameter for all reflections: 1.126
• Goodness-of-fit parameter for significantly intense reflections: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No