Information card for entry 1567927

Structure parameters

• Formula: C57.5 H76 Mg2 N4 O2
• Calculated formula: C57.5 H76 Mg2 N4 O2
• 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: 13.1713 ± 0.0002 Å
• b: 18.0503 ± 0.0002 Å
• c: 23.2076 ± 0.0004 Å
• α: 90°
• β: 104.996 ± 0.002°
• γ: 90°
• Cell volume: 5329.61 ± 0.14 ų
• Cell temperature: 99.99 ± 0.13 K
• Ambient diffraction temperature: 99.99 ± 0.13 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: 0.0708
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No