Information card for entry 2003343

Structure parameters

• Chemical name: 2-(2,6-Difluorophenyl)-1,3-dithiane-1,1,3,3-tetraoxide
• Formula: C10 H10 F2 O4 S2
• Calculated formula: C10 H10 F2 O4 S2
• SMILES: Fc1cccc(c1C1S(=O)(=O)CCCS1(=O)=O)F
• Title of publication: 2-(2,6-Difluorophenyl)-1,3-dithiane and 2-(2,6-Difluorophenyl)-1,3-dithiane 1,1,3,3-Tetraoxide. The Role of Oxidation in Locking a Molecular Conformation
• Authors of publication: Adamson, A. J.; Banks, R. E.; Mothersdale, K. N.; Pritchard, R. G.; Manley, T.; Tipping, A. E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 4
• Pages of publication: 772 - 775
• a: 5.257 ± 0.002 Å
• b: 7.332 ± 0.002 Å
• c: 15.474 ± 0.005 Å
• α: 87.61 ± 0.03°
• β: 85.91 ± 0.03°
• γ: 78.47 ± 0.03°
• Cell volume: 582.7 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0356
• Goodness-of-fit parameter for significantly intense reflections: 1.492
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No