Information card for entry 2242890

Structure parameters

• Chemical name: 1,4-Dithiane 1,1,4,4-tetraoxide
• Formula: C4 H8 O4 S2
• Calculated formula: C4 H8 O4 S2
• SMILES: S1(=O)(=O)CCS(=O)(=O)CC1
• Title of publication: Comparison of the C—H···O bonding in two crystalline phases of 1,4-dithiane 1,1,4,4-tetraoxide
• Authors of publication: Harlow, Richard L.; Oliver, Allen G.; Baker, Jonathan M.; Marshall, William J.; Sammes, Michael P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• Pages of publication: 576 - 579
• a: 9.073 ± 0.008 Å
• b: 7.077 ± 0.006 Å
• c: 5.597 ± 0.005 Å
• α: 90°
• β: 105.894 ± 0.01°
• γ: 90°
• Cell volume: 345.6 ± 0.5 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233.15 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0226
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes