Information card for entry 2243131

Structure parameters

• Common name: Ethane-1,2-disulfonate monohydrate
• Chemical name: Bis(oxonium) ethane-1,2-disulfonate
• Formula: C2 H10 O8 S2
• Calculated formula: C2 H10 O8 S2
• SMILES: C(S(=O)(=O)[O-])CS(=O)(=O)[O-].[OH3+].[OH3+]
• Title of publication: The crystal structures of two novel polymorphs of bis(oxonium) ethane-1,2-disulfonate
• Authors of publication: Mazurek, Jaroslaw; Fernandez-Casares, Ana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 11
• Pages of publication: 1586 - 1589
• a: 5.805 ± 0.0003 Å
• b: 8.3566 ± 0.0006 Å
• c: 8.7433 ± 0.0006 Å
• α: 90°
• β: 95.148 ± 0.004°
• γ: 90°
• Cell volume: 422.43 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes