Information card for entry 4514219

Structure parameters

• Formula: C18 H25 Cl F4 Mg O3
• Calculated formula: C18 H25 Cl F4 Mg O3
• SMILES: Cl[Mg]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)c1c(F)c(F)cc(F)c1F
• Title of publication: Mild and Efficient Ni-Catalyzed Biaryl Synthesis with Polyfluoroaryl Magnesium Species: Verification of the Arrest State, Uncovering the Hidden Competitive Second Transmetalation and Ligand-Accelerated Highly Selective Monoarylation
• Authors of publication: Wang, Junya; Meng, Ge; Xie, Kun; Li, Liting; Sun, Huaming; Huang, Zhiyan
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 11
• Pages of publication: 7421
• a: 8.8663 ± 0.0006 Å
• b: 12.7576 ± 0.0008 Å
• c: 9.7375 ± 0.0006 Å
• α: 90°
• β: 112.848 ± 0.002°
• γ: 90°
• Cell volume: 1015.01 ± 0.11 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No