Information card for entry 1557443

Structure parameters

• Formula: C20 H28 N2 Ni O6
• Calculated formula: C20 H28 N2 Ni O6
• SMILES: c1cccc2C(C)(C)[OH][Ni]3([n]12)(OC(=O)C)([n]1ccccc1C(C)(C)[OH]3)OC(=O)C
• Title of publication: Concerted proton-electron transfer oxidation of phenols and hydrocarbons by a high-valent nickel complex.
• Authors of publication: Fisher, Katherine J.; Feuer, Margalit L.; Lant, Hannah M. C.; Mercado, Brandon Q.; Crabtree, Robert H.; Brudvig, Gary W.
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1683 - 1690
• a: 8.3939 ± 0.0004 Å
• b: 14.9329 ± 0.0008 Å
• c: 8.7611 ± 0.0006 Å
• α: 90°
• β: 108.791 ± 0.008°
• γ: 90°
• Cell volume: 1039.63 ± 0.11 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0538
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No