Information card for entry 7707179

Structure parameters

• Formula: C26 H22 Cu F6 N6 P
• Calculated formula: C26 H22 Cu F6 N6 P
• SMILES: [Cu]12([n]3c(C(n4ccc(c5ccccc5)[n]24)n2[n]1c(cc2)c1ccccc1)cccc3)[N]#CC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A new generation of terminal copper nitrenes and their application in aromatic C-H amination reactions.
• Authors of publication: Thomas, Fabian; Oster, Matthias; Schön, Florian; Göbgen, Kai C; Amarouch, Benedikt; Steden, Dominik; Hoffmann, Alexander; Herres-Pawlis, Sonja
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 19
• Pages of publication: 6444 - 6462
• a: 12.778 ± 0.003 Å
• b: 13.899 ± 0.003 Å
• c: 16.116 ± 0.003 Å
• α: 90°
• β: 112.11 ± 0.03°
• γ: 90°
• Cell volume: 2651.7 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No