Information card for entry 1567476

Structure parameters

• Chemical name: gc43
• Formula: C62 H49 F12.1 N6 Ni2 O6
• Calculated formula: C62 H49 F12.099 N6 Ni2 O6
• Title of publication: Hexafluoroisobutylation of enolates through a tandem elimination/allylic shift/hydrofluorination reaction
• Authors of publication: Delamare, Aline; Naulet, Guillaume; Kauffmann, Brice; Guichard, Gilles; Compain, Guillaume
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 33
• Pages of publication: 9507 - 9514
• a: 15.4863 ± 0.0002 Å
• b: 16.5824 ± 0.0003 Å
• c: 22.2267 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5707.82 ± 0.14 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No