Information card for entry 1516239

Structure parameters

• Formula: C13 H11 F3 O2
• Calculated formula: C13 H11 F3 O2
• SMILES: COc1ccc(cc1)/C=C/C=C/C(=O)C(F)(F)F
• Title of publication: Cobaltate anion couples terminal dienes with trifluoroacetic anhydride: a direct fluoroacylation of 1,3-dienes
• Authors of publication: Kohn, Benjamin L.; Rovis, Tomislav
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 2889
• a: 7.6763 ± 0.0003 Å
• b: 10.0446 ± 0.0004 Å
• c: 15.7356 ± 0.0006 Å
• α: 81.3 ± 0.002°
• β: 82.163 ± 0.002°
• γ: 86.148 ± 0.002°
• Cell volume: 1186.79 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0794
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No