Information card for entry 2233918

Structure parameters

• Chemical name: 2-(4-Methoxybenzylidene)-2<i>H</i>-1,3-benzodithiole 1,1,3,3-tetraoxide
• Formula: C15 H12 O5 S2
• Calculated formula: C15 H12 O5 S2
• SMILES: S1(=O)(=O)c2c(S(=O)(=O)C1=Cc1ccc(OC)cc1)cccc2
• Title of publication: 2-(4-Methoxybenzylidene)-2<i>H</i>-1,3-benzodithiole 1,1,3,3-tetraoxide
• Authors of publication: Asahara, Haruyasu; Mayer, Peter; Mayr, Herbert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o567
• a: 7.3649 ± 0.0002 Å
• b: 11.4723 ± 0.0003 Å
• c: 17.6114 ± 0.0005 Å
• α: 84.345 ± 0.002°
• β: 84.631 ± 0.002°
• γ: 71.711 ± 0.002°
• Cell volume: 1402.89 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes