Information card for entry 2242891

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: 7.1308 ± 0.0005 Å
• b: 5.7245 ± 0.0004 Å
• c: 8.376 ± 0.0006 Å
• α: 90°
• β: 91.138 ± 0.002°
• γ: 90°
• Cell volume: 341.84 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 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: 0.0325
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes