Information card for entry 4128373

Structure parameters

• Common name: LCuOArOMe
• Chemical name: LCuOArOMe
• Formula: C50 H74 Cu N4 O5
• Calculated formula: C50 H74 Cu N4 O5
• Title of publication: Mechanistic Dichotomy in Proton-Coupled Electron-Transfer Reactions of Phenols with a Copper Superoxide Complex.
• Authors of publication: Bailey, Wilson D.; Dhar, Debanjan; Cramblitt, Anna C.; Tolman, William B.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 13
• Pages of publication: 5470 - 5480
• a: 14.1362 ± 0.0004 Å
• b: 18.2096 ± 0.0006 Å
• c: 19.4267 ± 0.0006 Å
• α: 90°
• β: 103.126 ± 0.001°
• γ: 90°
• Cell volume: 4870.1 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0659
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.1846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No