Information card for entry 4110334

Structure parameters

• Formula: C16 H16 O4 S4
• Calculated formula: C16 H16 O4 S4
• SMILES: C1c2ccccc2COSSOCc2ccccc2COSSO1
• 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: 13.5485 ± 0.0002 Å
• b: 14.9235 ± 0.0002 Å
• c: 4.3766 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 884.91 ± 0.03 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 4
• Space group number: 32
• Hermann-Mauguin space group symbol: P b a 2
• Hall space group symbol: P 2 -2ab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No