Information card for entry 7054321

Structure parameters

• Chemical name: Bis[isopropoxy(thiocarbonyl)]disulfane
• Formula: C8 H14 O2 S4
• Calculated formula: C8 H14 O2 S4
• SMILES: S(SC(=S)OC(C)C)C(=S)OC(C)C
• Title of publication: Structural, spectroscopic and theoretical studies on dixanthogens: (ROC(S)S)2, with R = n-propyl and isopropyl
• Authors of publication: Juncal, Luciana C.; Tobón, Yeny A.; Piro, Oscar E.; Della Védova, Carlos O.; Romano, Rosana M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 8
• Pages of publication: 3708
• a: 9.735 ± 0.001 Å
• b: 12.588 ± 0.003 Å
• c: 12.131 ± 0.002 Å
• α: 90°
• β: 112.65 ± 0.01°
• γ: 90°
• Cell volume: 1371.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1911
• Weighted residual factors for all reflections included in the refinement: 0.2066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Duplicate of: 7054240
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No