Information card for entry 1567930

Structure parameters

• Formula: C33 H49 Ce O
• Calculated formula: C33 H49 Ce O
• SMILES: [Ce]12345678(Oc9c(cc(cc9C(C)(C)C)C)C(C)(C)C)([c]9([c]7([cH]2[c]6([c]19C)C)C)C)[cH]1[c]5([c]4(C)[c]3([c]81C)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: 9.6336 ± 0.0001 Å
• b: 10.0767 ± 0.0001 Å
• c: 16.3047 ± 0.0002 Å
• α: 93.243 ± 0.001°
• β: 90.396 ± 0.001°
• γ: 107.678 ± 0.001°
• Cell volume: 1505.14 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.024
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections included in the refinement: 0.0447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No