Information card for entry 7011245

Structure parameters

• Chemical name: Sulfuric acid
• Formula: H2 O4 S
• Calculated formula: H2 O4 S
• SMILES: S(=O)(=O)(O)O
• Title of publication: Comparison of the high-pressure and low-temperature structures of sulfuric acid
• Authors of publication: Allan, David R.; Clark, Stewart J.; Dawson, Alice; McGregor, Pamela A.; Parsons, Simon
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 8
• Pages of publication: 1867
• a: 7.695 ± 0.013 Å
• b: 4.559 ± 0.007 Å
• c: 8.378 ± 0.003 Å
• α: 90°
• β: 107.42 ± 0.08°
• γ: 90°
• Cell volume: 280.4 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0482
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No