Information card for entry 4514220

Structure parameters

• Formula: C48 H30 F8 Ni O P2
• Calculated formula: C48 H30 F8 Ni O P2
• SMILES: [Ni]1([P](c2c(Oc3c([P]1(c1ccccc1)c1ccccc1)cccc3)cccc2)(c1ccccc1)c1ccccc1)(c1c(F)c(F)cc(F)c1F)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: 39.6323 ± 0.0016 Å
• b: 11.1626 ± 0.0004 Å
• c: 19.9766 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8837.6 ± 0.6 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No