Information card for entry 4110331

Structure parameters

• Formula: C8 H8 O2 S2
• Calculated formula: C8 H8 O2 S2
• SMILES: S1OCc2ccccc2COS1
• Title of publication: Crossover Point between Dialkoxy Disulfides (ROSSOR) and Thionosulfites ((RO)2SS): Prediction, Synthesis, and Structure
• Authors of publication: Eli Zysman-Colman; Neysa Nevins; Nicolas Eghbali; James P. Snyder; David N. Harpp
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 291 - 304
• a: 4.82 ± 0.0001 Å
• b: 15.6821 ± 0.0002 Å
• c: 11.5593 ± 0.0002 Å
• α: 90°
• β: 94.141 ± 0.001°
• γ: 90°
• Cell volume: 871.46 ± 0.03 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0473
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No