Information card for entry 7155938

Structure parameters

• Common name: [Cu(DPA-Ph)(PyCH2NHCH3)(OTf)](OTf)
• Formula: C27 H27 Cu F6 N5 O6 S2
• Calculated formula: C27 H27 Cu F6 N5 O6 S2
• SMILES: [Cu]123([n]4ccccc4C[N]1(Cc1[n]2cccc1)c1ccccc1)([n]1ccccc1C[NH]3C)OS(=O)(=O)C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• 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: 8.9816 ± 0.0004 Å
• b: 10.9461 ± 0.0004 Å
• c: 16.4679 ± 0.0009 Å
• α: 81.55 ± 0.004°
• β: 77.177 ± 0.004°
• γ: 87.632 ± 0.003°
• Cell volume: 1561.44 ± 0.13 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: 0.0521
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1168
• 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: No
• Has Fobs: No