Information card for entry 1529365

Structure parameters

• Common name: [Ni[k2-(CF2)4-](SIPr)]
• Formula: C31 H38 F8 N2 Ni
• Calculated formula: C31 H38 F8 N2 Ni
• SMILES: [Ni]1(=C2N(CCN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)C(F)(F)C(F)(F)C(F)(F)C1(F)F
• Title of publication: A T-shaped Ni[κ2-(CF2)4‒] NHC complex: unusual Csp3‒F and M‒CFbond functionalization reactions
• Authors of publication: Andrella, Nicholas O.; Sicard, Alexandre J.; Gorelsky, Serge I.; Korobkov, Ilia; Baker, R. Tom
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 6392
• a: 10.8851 ± 0.0004 Å
• b: 15.544 ± 0.0006 Å
• c: 18.9208 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3201.4 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No