Information card for entry 4112779

Structure parameters

• Formula: C12 H20 O S4
• Calculated formula: C12 H20 O S4
• SMILES: S1SS[C@@H]2S(=O)C=C([C@]12C(C)(C)C)C(C)(C)C.S1SS[C@H]2S(=O)C=C([C@@]12C(C)(C)C)C(C)(C)C
• Title of publication: Reversible Disulfur Monoxide (S2O)-Forming Retro-Diels-Alder Reaction. Disproportionation of S2O to Trithio-Ozone (S3) and Sulfur Dioxide (SO2) and Reactivities of S2O and S3
• Authors of publication: Juzo Nakayama; Satoshi Aoki; Jun Takayama; Akira Sakamoto; Yoshiaki Sugihara; Akihiko Ishii
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 9085 - 9093
• a: 8.002 ± 0.0012 Å
• b: 9.086 ± 0.0013 Å
• c: 11.798 ± 0.003 Å
• α: 69.516 ± 0.006°
• β: 83.248 ± 0.006°
• γ: 67.72 ± 0.02°
• Cell volume: 743.4 ± 0.3 ų
• Cell temperature: 298 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 all reflections: 0.1379
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1726
• Weighted residual factors for all reflections included in the refinement: 0.1979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No