Information card for entry 4127905

Structure parameters

• Common name: 17237CE
• Formula: C46 H61 Cl Cu N4 O4
• Calculated formula: C46 H61 Cl Cu N4 O4
• Title of publication: Mechanisms for Hydrogen-Atom Abstraction by Mononuclear Copper(III) Cores: Hydrogen-Atom Transfer or Concerted Proton-Coupled Electron Transfer?
• Authors of publication: Mandal, Mukunda; Elwell, Courtney E.; Bouchey, Caitlin J.; Zerk, Timothy J.; Tolman, William B.; Cramer, Christopher J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 43
• Pages of publication: 17236 - 17244
• a: 14.5301 ± 0.0005 Å
• b: 17.9356 ± 0.0006 Å
• c: 17.9411 ± 0.0007 Å
• α: 90°
• β: 106.686 ± 0.001°
• γ: 90°
• Cell volume: 4478.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1695
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1733
• Weighted residual factors for all reflections included in the refinement: 0.2494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No