Information card for entry 4514221

Structure parameters

• Formula: C17 H10 F4 O2 S2
• Calculated formula: C17 H10 F4 O2 S2
• SMILES: s1c(c(c2c(F)c(F)c(c(F)c2F)c2sc(cc2)C)cc1)C(=O)OC
• 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: 7.7206 ± 0.0003 Å
• b: 10.8574 ± 0.0004 Å
• c: 19.0756 ± 0.0007 Å
• α: 90°
• β: 90.148 ± 0.001°
• γ: 90°
• Cell volume: 1599.02 ± 0.1 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No