Information card for entry 7155935

Structure parameters

• Common name: [Cu(DPA-Ph)(PyCH2NHCH2Ph)(OTf)](OTf)
• Formula: C33 H31 Cu F6 N5 O6 S2
• Calculated formula: C33 H31 Cu F6 N5 O6 S2
• Title of publication: Experimental and mechanistic insights into copper(ii)–dioxygen catalyzed oxidative N-dealkylation of N-(2-pyridylmethyl)phenylamine and its derivatives
• Authors of publication: Wang, Yang; Liu, Haixiong; Zhang, Xiaofeng; Zhang, Zilong; Huang, Deguang
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 10.0986 ± 0.0012 Å
• b: 13.5819 ± 0.0014 Å
• c: 15.2704 ± 0.0016 Å
• α: 68.475 ± 0.01°
• β: 72.79 ± 0.01°
• γ: 73.322 ± 0.01°
• Cell volume: 1823.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1586
• Residual factor for significantly intense reflections: 0.1146
• Weighted residual factors for significantly intense reflections: 0.3084
• Weighted residual factors for all reflections included in the refinement: 0.322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No