Information card for entry 4132987

Structure parameters

• Formula: C62 H60 B4 Li2 N18
• Calculated formula: C62 H58 B4 Li4 N18
• Title of publication: Oxygen-Oxygen Bond Cleavage and Formation in Co(II)-Mediated Stoichiometric O₂ Reduction via the Potential Intermediacy of a Co(IV) Oxyl Radical.
• Authors of publication: Nurdin, Lucie; Spasyuk, Denis M.; Fairburn, Laura; Piers, Warren E.; Maron, Laurent
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 47
• Pages of publication: 16094 - 16105
• a: 12.8849 ± 0.0002 Å
• b: 18.1277 ± 0.0003 Å
• c: 15.838 ± 0.0003 Å
• α: 90°
• β: 90.622 ± 0.001°
• γ: 90°
• Cell volume: 3699.12 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1149
• Residual factor for significantly intense reflections: 0.0903
• Weighted residual factors for significantly intense reflections: 0.2724
• Weighted residual factors for all reflections included in the refinement: 0.3038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No