Information card for entry 7130930

Structure parameters

• Formula: C17 H17 F3 O2
• Calculated formula: C17 H17 F3 O2
• SMILES: FC(F)(F)c1ccc([C@]23[C@H](C(=O)CCC2)[C@@H]2[C@H]3OCC2)cc1.FC(F)(F)c1ccc([C@@]23[C@@H](C(=O)CCC2)[C@H]2[C@@H]3OCC2)cc1
• Title of publication: From energy transfer to electron transfer photocatalysis (PenT→ PET): oxidative cyclobutane cleavage alters the product composition
• Authors of publication: Lefarth, Jens; Haseloer, Alexander; Kletsch, Lukas; Klein, Axel; Neudörfl, Jörg-Martin; Griesbeck, Axel
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 11.6102 ± 0.0002 Å
• b: 11.1265 ± 0.0002 Å
• c: 12.1841 ± 0.0002 Å
• α: 90°
• β: 114.747 ± 0.001°
• γ: 90°
• Cell volume: 1429.41 ± 0.04 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: 0.0443
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No