Information card for entry 2243744

Structure parameters

• Chemical name: 1,3-Dithiane 1,1,3,3-tetraoxide
• Formula: C4 H8 O4 S2
• Calculated formula: C4 H8 O4 S2
• SMILES: S1(=O)(=O)CS(=O)(=O)CCC1
• Title of publication: C—H···O contacts in the crystal structure of 1,3-dithiane 1,1,3,3-tetraoxide
• Authors of publication: Harlow, Richard L.; Oliver, Allen G.; Sammes, Michael P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 2
• Pages of publication: 204 - 207
• a: 4.9472 ± 0.0005 Å
• b: 9.9021 ± 0.001 Å
• c: 7.1002 ± 0.0007 Å
• α: 90°
• β: 91.464 ± 0.003°
• γ: 90°
• Cell volume: 347.71 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes