Information card for entry 1567929

Structure parameters

• Chemical name: 3-La
• Formula: C44 H68 Cl2 La2 O2
• Calculated formula: C44 H68 Cl2 La2 O2
• SMILES: [La]123456789([O]%10CCCC%10)([c]%10([c]2([cH]3[c]4([c]6%10C)C)C)C)([cH]2[c]5([c]1([c]7(C)[c]82C)C)C)[Cl][La]12345678([O]%10CCCC%10)([c]%10([c]2([cH]3[c]4([c]6%10C)C)C)C)([cH]2[c]5([c]1([c]7(C)[c]82C)C)C)[Cl]9
• 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: 11.376 ± 0.0004 Å
• b: 15.398 ± 0.0007 Å
• c: 12.4103 ± 0.0004 Å
• α: 90°
• β: 91.155 ± 0.003°
• γ: 90°
• Cell volume: 2173.44 ± 0.14 ų
• Cell temperature: 99.99 ± 0.14 K
• Ambient diffraction temperature: 99.99 ± 0.14 K
• Number of distinct elements: 5
• 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: 0.0712
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No