Information card for entry 1529364

Structure parameters

• Common name: Ni[k2-(CF2)4-](ItBu)[P(OiPr)3]2
• Formula: C24 H41 F8 N2 Ni O3 P
• Calculated formula: C24 H41 F8 N2 Ni O3 P
• SMILES: [Ni]1([P](OC(C)C)(OC(C)C)OC(C)C)(C(C(C(C1(F)F)(F)F)(F)F)(F)F)=C1N(C=CN1C(C)(C)C)C(C)(C)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: 15.5474 ± 0.0012 Å
• b: 9.9548 ± 0.0008 Å
• c: 19.6379 ± 0.0015 Å
• α: 90°
• β: 92.862 ± 0.004°
• γ: 90°
• Cell volume: 3035.6 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0399
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No