Information card for entry 2004684

Structure parameters

• Formula: C12 H14 O4 S3
• Calculated formula: C12 H14 O4 S3
• SMILES: CCS(=O)(=O)c1c2ccccc2sc1S(=O)(=O)CC
• Title of publication: 2,3-Bis(ethylsulfonyl)benzo[<i>b</i>]thiophene
• Authors of publication: Parvez, M.; Mesher, S. T. E.; Clark, P. D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 905 - 907
• a: 8.759 ± 0.001 Å
• b: 11.745 ± 0.003 Å
• c: 7.322 ± 0.001 Å
• α: 91.54 ± 0.02°
• β: 111.07 ± 0.01°
• γ: 82 ± 0.02°
• Cell volume: 695.8 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0383
• Goodness-of-fit parameter for significantly intense reflections: 2.081
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No