Information card for entry 4132986

Structure parameters

• Formula: C31 H29 B2 Co N9
• Calculated formula: C31 H29 B2 Co N9
• SMILES: [B]12(c3cccc4[n]3[Co]3([n]5n([B]4(c4ccc(C)cc4)n4ccc[n]34)ccc5)([n]3n2ccc3)[n]2n1ccc2)c1ccc(C)cc1
• 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: 8.1792 ± 0.0011 Å
• b: 19.504 ± 0.003 Å
• c: 18.065 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2881.9 ± 0.8 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No