Information card for entry 2005680

Structure parameters

• Common name: sulfuric acid
• Chemical name: dihydrogen sulfate
• Formula: H2 O4 S
• Calculated formula: H2 O4 S
• SMILES: OS(=O)(=O)O
• 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: 8.181 ± 0.002 Å
• b: 4.696 ± 0.001 Å
• c: 8.563 ± 0.002 Å
• α: 90°
• β: 111.39 ± 0.03°
• γ: 90°
• Cell volume: 306.31 ± 0.14 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0231
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for all reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.0576
• Goodness-of-fit parameter for all reflections: 1.139
• Goodness-of-fit parameter for significantly intense reflections: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No