Information card for entry 7155937

Structure parameters

• Common name: [Cu(DPA-Ph)(PyCOO)](OTf)
• Formula: C25 H21 Cu F3 N4 O5 S
• Calculated formula: C25 H21 Cu F3 N4 O5 S
• 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: 13.4993 ± 0.0003 Å
• b: 8.9437 ± 0.0002 Å
• c: 20.9454 ± 0.0005 Å
• α: 90°
• β: 100.521 ± 0.002°
• γ: 90°
• Cell volume: 2486.3 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0609
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No