Information card for entry 1559281

Structure parameters

• Formula: C47 H48 F5 N5 Ni
• Calculated formula: C47 H48 F5 N5 Ni
• SMILES: [Ni](c1c(F)c(nc(F)c1F)F)(F)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=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: 20.0292 ± 0.0016 Å
• b: 18.4196 ± 0.0014 Å
• c: 22.4625 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8287.1 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1541
• 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