Information card for entry 4084650

Structure parameters

• Formula: C37 H49 F Ni O2 P2
• Calculated formula: C37 H49 F Ni O2 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)c1cccc2ccccc12.O
• 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: 10.361 ± 0.002 Å
• b: 21.716 ± 0.004 Å
• c: 15.673 ± 0.004 Å
• α: 90°
• β: 106.855 ± 0.007°
• γ: 90°
• Cell volume: 3374.9 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No