Information card for entry 2202957

Structure parameters

• Formula: C7 H14 O5 S2
• Calculated formula: C7 H14 O5 S2
• SMILES: S1(=O)(=O)CCCCS(=O)(=O)C1COC
• Title of publication: 2-Methoxymethyl-1,3-dithiepane 1,1,3,3-tetraoxide
• Authors of publication: Gültekin, Zeynep; Frey, Wolfgang; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o1251 - o1253
• a: 7.8972 ± 0.0009 Å
• b: 14.627 ± 0.002 Å
• c: 9.5192 ± 0.001 Å
• α: 90°
• β: 108.739 ± 0.008°
• γ: 90°
• Cell volume: 1041.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0692
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes