Information card for entry 1568779

Structure parameters

• Formula: C14 H15 F3 N2 O4 S
• Calculated formula: C14 H15 F3 N2 O4 S
• SMILES: O=C(c1n(cc[n+]1C)C)c1ccccc1C.S(=O)(=O)([O-])C(F)(F)F
• 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: 25.7587 ± 0.0004 Å
• b: 7.7074 ± 0.0001 Å
• c: 16.144 ± 0.0003 Å
• α: 90°
• β: 92.5083 ± 0.0006°
• γ: 90°
• Cell volume: 3202.04 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No