Information card for entry 4514325

Structure parameters

• Formula: C40 H32 Cl2 F4 Ir2
• Calculated formula: C40 H32 Cl2 F4 Ir2
• Title of publication: Asymmetric Synthesis of Allylic Fluorides via Fluorination of Racemic Allylic Trichloroacetimidates Catalyzed by a Chiral Diene-Iridium Complex
• Authors of publication: Mixdorf, Jason C.; Sorlin, Alexandre M.; Zhang, Qi; Nguyen, Hien M.
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 790
• a: 20.627 ± 0.002 Å
• b: 10.6003 ± 0.0011 Å
• c: 14.9178 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3261.8 ± 0.6 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No