Information card for entry 1567925

Structure parameters

• Chemical name: 5-Ce
• Formula: C23 H34 Ce F3 O4 S
• Calculated formula: C23 H34 Ce F3 O4 S
• SMILES: [Ce]123456789([O]%10CCCC%10)([c]%10([c]1([c]9([c]2(C)[cH]3%10)C)C)C)(OS(=[O]4)(=O)C(F)(F)F)[c]1([cH]5[c]8([c]7([c]61C)C)C)C
• Title of publication: Controlled monodefluorination and alkylation of C(sp3)-F Bonds by Lanthanide Photocatalysts: Importance of Metal – Ligand Cooperativity
• Authors of publication: Kynman, Amy E.; Elghanayan, Luca; Desnoyer, Addison; Yang, Yan; Severy, Laurent; Di Giuseppe, Andrea; Tilley, T. Don; Maron, Laurent; Arnold, Polly Louise
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 17.5622 ± 0.0003 Å
• b: 9.4099 ± 0.0001 Å
• c: 16.2878 ± 0.0003 Å
• α: 90°
• β: 108.821 ± 0.002°
• γ: 90°
• Cell volume: 2547.78 ± 0.08 ų
• Cell temperature: 99.99 ± 0.11 K
• Ambient diffraction temperature: 99.99 ± 0.11 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No