Information card for entry 4029769

Structure parameters

• Formula: C10 H6 F12 O S2
• Calculated formula: C10 H6 F12 O S2
• SMILES: S1C(C[C@@H]2SC(C[C@H]1O2)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.S1C(C[C@H]2SC(C[C@@H]1O2)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
• Title of publication: Acid catalyzed cyclodimerization of 2,2-bis(trifluoromethyl)-4-alkoxy-oxetanes and -thietanes. Synthesis of 2,2,6,6-tetrakis(trifluoromethyl)-4,8-dialkoxy-1,5-dioxocanes and 3,3,7,7-tetrakis(trifluoromethyl)-9-oxa-2,6-dithia-bicyclo[3.3.1]nonane.
• Authors of publication: Petrov, Viacheslav A.; Marshall, Will
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2010
• Journal volume: 6
• Pages of publication: 46
• a: 21.271 ± 0.006 Å
• b: 25.685 ± 0.007 Å
• c: 10.563 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5771 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 68
• Hermann-Mauguin space group symbol: C c c a :2
• Hall space group symbol: -C 2a 2ac
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No