Information card for entry 4123549

Structure parameters

• Formula: C42 H40 Fe Ni P2
• Calculated formula: C42 H40 Fe Ni P2
• SMILES: [Ni]1234([P]([c]56[cH]7[Fe]89%10%11%12%135([c]5([P]1(c1ccccc1)c1ccccc1)[cH]8[cH]9[cH]%10[cH]%115)[cH]6[cH]%12[cH]7%13)(c1ccccc1)c1ccccc1)[CH]1=[CH]2CC[CH]3=[CH]4CC1
• Title of publication: Fundamental Studies and Development of Nickel-Catalyzed Trifluoromethylthiolation of Aryl Chlorides: Active Catalytic Species and Key Roles of Ligand and Traceless MeCN Additive Revealed.
• Authors of publication: Yin, Guoyin; Kalvet, Indrek; Englert, Ulli; Schoenebeck, Franziska
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 12
• Pages of publication: 4164 - 4172
• a: 8.835 ± 0.0012 Å
• b: 9.8561 ± 0.0014 Å
• c: 20.447 ± 0.003 Å
• α: 87.89 ± 0.002°
• β: 83.555 ± 0.002°
• γ: 66.505 ± 0.002°
• Cell volume: 1622.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No