Information card for entry 4128374

Structure parameters

• Common name: LCuOArNMe2
• Chemical name: LCuOArNMe2
• Formula: C39 H47 Cu N4 O3
• Calculated formula: C39 H47 Cu N4 O3
• SMILES: [Cu]12(Oc3ccc(N(C)C)cc3)N(c3c(C(C)C)cccc3C(C)C)C(=O)c3[n]1c(ccc3)C(=O)N2c1c(C(C)C)cccc1C(C)C
• 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: 12.804 ± 0.0019 Å
• b: 19.802 ± 0.003 Å
• c: 24.105 ± 0.004 Å
• α: 90°
• β: 92.625 ± 0.004°
• γ: 90°
• Cell volume: 6105.3 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1694
• Residual factor for significantly intense reflections: 0.1568
• Weighted residual factors for significantly intense reflections: 0.468
• Weighted residual factors for all reflections included in the refinement: 0.4809
• Goodness-of-fit parameter for all reflections included in the refinement: 2.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No