Information card for entry 1567921

Structure parameters

• Chemical name: 3-Ce
• Formula: C36 H52 Ce2 Cl2
• Calculated formula: C36 H52 Ce2 Cl2
• SMILES: [c]12([c]3([c]4([c]5([Ce]6789%10134([c]1([c]9([cH]8[c]7([c]61C)C)C)C)([cH]25)[Cl][Ce]12345678([cH]9[c]1([c]2([c]7([c]39C)C)C)C)([c]1([c]8([cH]6[c]5([c]41C)C)C)C)[Cl]%10)C)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: 8.5165 ± 0.0004 Å
• b: 10.4652 ± 0.0004 Å
• c: 19.4321 ± 0.0008 Å
• α: 90°
• β: 92.032 ± 0.001°
• γ: 90°
• Cell volume: 1730.83 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0514
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No