Information card for entry 1557444

Structure parameters

• Formula: C31 H35 F6 N5 Ni O2 P
• Calculated formula: C31 H35 F6 N5 Ni O2 P
• SMILES: c1cccc2C(C)(C)O[Ni]3([n]12)([n]1ccccc1)([n]1ccccc1C(C)(C)O3)[n]1ccccc1.[P](F)(F)(F)(F)(F)[F-].c1ccccn1
• 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: 22.4997 ± 0.0012 Å
• b: 8.4913 ± 0.0003 Å
• c: 17.7726 ± 0.0007 Å
• α: 90°
• β: 111.646 ± 0.005°
• γ: 90°
• Cell volume: 3156 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No