Information card for entry 4128372

Structure parameters

• Common name: LCuOArH
• Chemical name: LCuOArH
• Formula: C45 H62 Cu N4 O3
• Calculated formula: C45 H62 Cu N4 O3
• SMILES: [Cu]12(Oc3ccccc3)[n]3c(C(=O)N1c1c(C(C)C)cccc1C(C)C)cccc3C(=O)N2c1c(C(C)C)cccc1C(C)C.[N+](CC)(CC)(CC)CC
• 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: 13.8662 ± 0.0003 Å
• b: 17.1025 ± 0.0003 Å
• c: 19.5603 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4638.66 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0259
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No