Information card for entry 4514060

Structure parameters

• Common name: (dppf)Ni(I)Br
• Formula: C40 H34 Br Fe Ni P2
• Calculated formula: C40 H34 Br Fe Ni P2
• SMILES: Br[Ni]1[P](c2ccccc2)(c2ccccc2)[c]23[Fe]456789%10([c]%11([cH]4[cH]5[cH]6[cH]7%11)[P]1(c1ccccc1)c1ccccc1)[cH]2[cH]8[cH]9[cH]3%10.c1ccccc1
• 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: 9.6075 ± 0.0011 Å
• b: 10.9191 ± 0.0013 Å
• c: 17.624 ± 0.002 Å
• α: 96.565 ± 0.002°
• β: 105.405 ± 0.002°
• γ: 103.759 ± 0.002°
• Cell volume: 1699.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No