Information card for entry 7707181

Structure parameters

• Formula: C39.5 H32 Cl4 Cu F6 N6 P
• Calculated formula: C39.5 H32 Cl4 Cu F6 N6 P
• SMILES: [Cu]12([n]3n(C(n4c(cc(c5ccccc5)[n]24)c2ccccc2)c2cc(Cl)cc[n]12)c(cc3c1ccccc1)c1ccccc1)[N]#CC.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl
• 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: 11.931 ± 0.002 Å
• b: 15.931 ± 0.003 Å
• c: 21.581 ± 0.004 Å
• α: 89.59 ± 0.03°
• β: 76.64 ± 0.03°
• γ: 87.33 ± 0.03°
• Cell volume: 3986.6 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1502
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.2177
• Weighted residual factors for all reflections included in the refinement: 0.2393
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No