Information card for entry 4514030

Structure parameters

• Common name: (dppf)Ni(SCF2)
• Formula: C42 H36 F2 Fe Ni P2 S
• Calculated formula: C42 H36 F2 Fe Ni P2 S
• SMILES: [Fe]123456789[c]%10([P]([Ni]%11([P]([c]%125[cH]6[cH]7[cH]8[cH]9%12)(c5ccccc5)c5ccccc5)[C](=[S]%11)(F)F)(c5ccccc5)c5ccccc5)[cH]1[cH]2[cH]3[cH]4%10.c1ccccc1C
• Title of publication: When Weaker Can Be Tougher: The Role of Oxidation State (I) in P- vs N-Ligand-Derived Ni-Catalyzed Trifluoromethylthiolation of Aryl Halides.
• Authors of publication: Kalvet, Indrek; Guo, Qianqian; Tizzard, Graham J.; Schoenebeck, Franziska
• Journal of publication: ACS catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 2126 - 2132
• a: 11.2326 ± 0.001 Å
• b: 11.336 ± 0.001 Å
• c: 16.1197 ± 0.0014 Å
• α: 78.107 ± 0.001°
• β: 72.51 ± 0.001°
• γ: 67.279 ± 0.001°
• Cell volume: 1796.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No