Information card for entry 4514031

Structure parameters

• Formula: C40 H34 Fe I2 Ni P2
• Calculated formula: C40 H34 Fe I2 Ni P2
• SMILES: I[Ni]1(I)[P]([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2([cH]%10[cH]9[cH]8[cH]72)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.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: 8.9532 ± 0.0002 Å
• b: 10.0303 ± 0.0003 Å
• c: 20.4331 ± 0.0011 Å
• α: 91.917 ± 0.003°
• β: 99.127 ± 0.004°
• γ: 94.971 ± 0.002°
• Cell volume: 1802.83 ± 0.12 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: 0.0454
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No