Information card for entry 1568780

Structure parameters

• Formula: C22 H15 F3 O2
• Calculated formula: C22 H15 F3 O2
• Title of publication: A (TD-)DFT study on photo-NHC catalysis: photoenolization/Diels-Alder reaction of acid fluorides catalyzed by <i>N</i>-heterocyclic carbenes.
• Authors of publication: Mavroskoufis, Andreas; Lohani, Manish; Weber, Manuela; Hopkinson, Matthew N.; Götze, Jan P
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 15
• Pages of publication: 4027 - 4037
• a: 9.6916 ± 0.0002 Å
• b: 13.1235 ± 0.0002 Å
• c: 13.3856 ± 0.0002 Å
• α: 90°
• β: 97.0695 ± 0.0007°
• γ: 90°
• Cell volume: 1689.54 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No