Information card for entry 4084648

Structure parameters

• Formula: C35 H52 Cu F3 Fe P2
• Calculated formula: C35 H52 Cu F3 Fe P2
• SMILES: [Cu]1([P](C2CCCCC2)(C2CCCCC2)[c]23[cH]4[Fe]56789%102([cH]3[cH]5[cH]46)[c]2([cH]7[cH]8[cH]9[cH]%102)[P]1(C1CCCCC1)C1CCCCC1)C(F)(F)F
• 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: 12.014 ± 0.0006 Å
• b: 17.5525 ± 0.001 Å
• c: 16.5568 ± 0.0009 Å
• α: 90°
• β: 103.683 ± 0.002°
• γ: 90°
• Cell volume: 3392.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0446
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No