Information card for entry 4084651

Structure parameters

• Formula: C38 H49 Cl2 F Ni O P2
• Calculated formula: C38 H49 Cl2 F Ni O P2
• SMILES: [Ni]1([P](c2c3Oc4c(C(c3ccc2)(C)C)cccc4[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(F)c1cccc2c1cccc2.C(Cl)Cl
• 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: 10.7144 ± 0.0008 Å
• b: 12.2834 ± 0.0009 Å
• c: 15.5009 ± 0.0011 Å
• α: 97.616 ± 0.002°
• β: 105.536 ± 0.002°
• γ: 109.769 ± 0.002°
• Cell volume: 1792.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No