Information card for entry 4084645

Structure parameters

• Formula: C52 H75 Cl Fe Ni O2 P2
• Calculated formula: C52 H75 Cl Fe Ni O2 P2
• SMILES: [Ni]1([P]([c]23[cH]4[Fe]56789%102([cH]([cH]45)[cH]36)[c]2([cH]%10[cH]9[cH]7[cH]82)[P]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)(c1c2ccccc2ccc1)Cl.C1OCCC1.C1OCCC1
• Title of publication: On the Feasibility of Nickel-Catalyzed Trifluoromethylation of Aryl Halides
• Authors of publication: Jover, Jesús; Miloserdov, Fedor M.; Benet-Buchholz, Jordi; Grushin, Vladimir V.; Maseras, Feliu
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 22
• Pages of publication: 6531
• a: 14.6139 ± 0.0013 Å
• b: 21.5741 ± 0.0019 Å
• c: 14.9221 ± 0.0013 Å
• α: 90°
• β: 94.502 ± 0.005°
• γ: 90°
• Cell volume: 4690.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.2227
• Weighted residual factors for all reflections included in the refinement: 0.2355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No