Information card for entry 4127618

Structure parameters

• Formula: C21 H23 Cl4 F Ir N O3
• Calculated formula: C21 H23 Cl4 F Ir N O3
• SMILES: [Ir]12345(Cl)(NC(=O)C(Cl)(Cl)Cl)([CH]6=[CH]1CC[CH]2=[CH]4CC6)C[CH]3=[CH]5COC(=O)c1ccc(F)cc1
• Title of publication: The Role of Trichloroacetimidate To Enable Iridium-Catalyzed Regio- and Enantioselective Allylic Fluorination: A Combined Experimental and Computational Study.
• Authors of publication: Sorlin, Alexandre M.; Mixdorf, Jason C.; Rotella, Madeline E.; Martin, Robert T.; Gutierrez, Osvaldo; Nguyen, Hien M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 37
• Pages of publication: 14843 - 14852
• a: 10.2586 ± 0.0007 Å
• b: 18.0776 ± 0.0011 Å
• c: 12.3309 ± 0.0009 Å
• α: 90°
• β: 101.266 ± 0.003°
• γ: 90°
• Cell volume: 2242.7 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.1 K
• Number of distinct elements: 7
• 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: 0.0353
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0387
• Weighted residual factors for all reflections included in the refinement: 0.0409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No