Information card for entry 4132988

Structure parameters

• Formula: C62 H58 B4 Co2 N18 O2
• Calculated formula: C62 H58 B4 Co2 N18 O2
• SMILES: [Co]1234(OO[Co]5678[n]9n(ccc9)[B](n9[n]6ccc9)(c6[n]5c(ccc6)[B](n5[n]8ccc5)(n5[n]7ccc5)c5ccc(C)cc5)c5ccc(cc5)C)[n]5n(ccc5)[B](n5[n]3ccc5)(c3[n]1c(ccc3)[B](n1[n]2ccc1)(n1[n]4ccc1)c1ccc(cc1)C)c1ccc(cc1)C
• 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: 13.6686 ± 0.0008 Å
• b: 15.0534 ± 0.0008 Å
• c: 18.3053 ± 0.001 Å
• α: 89.947 ± 0.004°
• β: 77.865 ± 0.003°
• γ: 86.508 ± 0.003°
• Cell volume: 3675.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No