Information card for entry 2003342

Structure parameters

• Chemical name: 2-(2,6-Difluorophenyl)-1,3-dithiane
• Formula: C10 H10 F2 S2
• Calculated formula: C10 H10 F2 S2
• SMILES: Fc1cccc(c1C1SCCCS1)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: 5.294 ± 0.002 Å
• b: 7.718 ± 0.002 Å
• c: 13.274 ± 0.004 Å
• α: 83.57 ± 0.02°
• β: 84.65 ± 0.02°
• γ: 74.94 ± 0.02°
• Cell volume: 519.3 ± 0.3 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: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0343
• Goodness-of-fit parameter for significantly intense reflections: 2.159
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No