Information card for entry 4132990

Structure parameters

• Formula: C55 H77 B2 Br2 Co Li2 N9 O6
• Calculated formula: C55 H77 B2 Br2 Co Li2 N9 O6
• 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: 11.8764 ± 0.0002 Å
• b: 12.0398 ± 0.0002 Å
• c: 21.6388 ± 0.0004 Å
• α: 82.92 ± 0.001°
• β: 88.996 ± 0.001°
• γ: 75.524 ± 0.001°
• Cell volume: 2972.76 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No