Information card for entry 4029768

Structure parameters

• Formula: C9 H12 F6 N0 O2
• Calculated formula: C9 H12 F6 O2
• SMILES: OC(/C=C/OC(C)(C)C)(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: 10.1499 ± 0.0012 Å
• b: 10.1499 ± 0.0012 Å
• c: 22.75 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2343.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No