Information card for entry 1559283

Structure parameters

• Formula: C48 H49 F5 N4 Ni
• Calculated formula: C48 H49 F5 N4 Ni
• SMILES: [Ni](F)(c1c(F)c(F)cc(F)c1F)(=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: 20.0814 ± 0.0016 Å
• b: 18.4603 ± 0.0014 Å
• c: 22.7528 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8434.7 ± 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: 0.0724
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No