Information card for entry 1559284

Structure parameters

• Formula: C48 H48 F5 N4 Ni
• Calculated formula: C48 H48 F5 N4 Ni
• SMILES: C1(N(C=CN1c1c(C)cc(cc1C)C)c1c(cc(cc1C)C)C)=[Ni](c1c(F)c(F)c(F)c(F)c1F)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Coligand Role in the NHC Nickel catalyzed C‒F Bond Activation: Investigations on the Insertion of bis(NHC) Nickel into the C‒F Bond of Hexafluorobenzene
• Authors of publication: Kuntze-Fechner, Maximilian; Holthausen, Max C C.; Marder, Todd B.; Braunschweig, Holger; Krummenacher, Ivo; Radius, Udo; Tendera, Lukas; Verplancke, Hendrik; Diefenbach, Martin
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 17.3579 ± 0.0003 Å
• b: 13.3131 ± 0.0002 Å
• c: 19.0795 ± 0.0003 Å
• α: 90°
• β: 105.933 ± 0.002°
• γ: 90°
• Cell volume: 4239.65 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No