Information card for entry 1529368

Structure parameters

• Formula: C37 H46 F8 N2 Ni O
• Calculated formula: C37 H46 F8 N2 Ni O
• SMILES: [Ni]1([OH2])(=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.c1ccccc1
• 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: 16.5255 ± 0.0008 Å
• b: 10.6186 ± 0.0005 Å
• c: 20.8839 ± 0.0009 Å
• α: 90°
• β: 101.931 ± 0.002°
• γ: 90°
• Cell volume: 3585.5 ± 0.3 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: 0.0376
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No