Information card for entry 4123470

Structure parameters

• Formula: C36 H39 Cl2 Cu N5 O10
• Calculated formula: C36 H39 Cl2 Cu N5 O10
• Title of publication: Amine Oxidative N-Dealkylation via Cupric Hydroperoxide Cu-OOH Homolytic Cleavage Followed by Site-Specific Fenton Chemistry.
• Authors of publication: Kim, Sunghee; Ginsbach, Jake W.; Lee, Jung Yoon; Peterson, Ryan L.; Liu, Jeffrey J.; Siegler, Maxime A.; Sarjeant, Amy A.; Solomon, Edward I.; Karlin, Kenneth D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 8
• Pages of publication: 2867 - 2874
• a: 11.8014 ± 0.0002 Å
• b: 23.4921 ± 0.0003 Å
• c: 13.9336 ± 0.0002 Å
• α: 90°
• β: 105.786 ± 0.002°
• γ: 90°
• Cell volume: 3717.25 ± 0.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0688
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No