Information card for entry 4029766

Structure parameters

• Formula: C14 H16 F12 O4
• Calculated formula: C14 H16 F12 O4
• SMILES: C1(C[C@H](OC(C[C@@H](O1)OCC)(C(F)(F)F)C(F)(F)F)OCC)(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: 10.243 ± 0.004 Å
• b: 5.633 ± 0.002 Å
• c: 15.676 ± 0.006 Å
• α: 90°
• β: 94.912 ± 0.005°
• γ: 90°
• Cell volume: 901.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No