Information card for entry 1529367

Structure parameters

• Common name: [Ni[k3-(CF2)3CF(O2CCH3)-}(SIPr)]
• Formula: C33 H41 F7 N2 Ni O2
• Calculated formula: C33 H41 F7 N2 Ni O2
• SMILES: [Ni]12(=C3N(CCN3c3c(cccc3C(C)C)C(C)C)c3c(cccc3C(C)C)C(C)C)[O]=C(OC1(F)C(F)(F)C(F)(F)C2(F)F)C
• 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: 9.7181 ± 0.0004 Å
• b: 18.216 ± 0.0007 Å
• c: 19.2228 ± 0.0007 Å
• α: 90°
• β: 92.18 ± 0.002°
• γ: 90°
• Cell volume: 3400.5 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No