Information card for entry 4514218

Structure parameters

• Formula: C20 H6 F8 S2
• Calculated formula: C20 H6 F8 S2
• SMILES: s1c(ccc1c1c(F)c(F)cc(F)c1F)c1sc(cc1)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: 7.1369 ± 0.0003 Å
• b: 13.1737 ± 0.0007 Å
• c: 35.7724 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3363.3 ± 0.3 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No