Information card for entry 7155934

Structure parameters

• Common name: [Cu(DPA-Ph)(H2O)(OTf)](OTf)
• Formula: C20 H19 Cu F6 N3 O7 S2
• Calculated formula: C20 H19 Cu F6 N3 O7 S2
• SMILES: [Cu]12([n]3ccccc3C[N]1(Cc1[n]2cccc1)c1ccccc1)(OS(=O)(=O)C(F)(F)F)[OH2].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: 8.683 ± 0.00016 Å
• b: 10.2079 ± 0.0002 Å
• c: 27.0713 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2399.47 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0251
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No