Information card for entry 4132984

Structure parameters

• Formula: C31 H29 B2 Br Co N9
• Calculated formula: C31 H29 B2 Br Co N9
• SMILES: Br[Co]1234[n]5c(cccc5[B](c5ccc(cc5)C)(n5ccc[n]35)n3ccc[n]43)[B](c3ccc(cc3)C)(n3ccc[n]13)n1ccc[n]21
• 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: 20.1544 ± 0.0003 Å
• b: 17.4378 ± 0.0003 Å
• c: 8.4225 ± 0.0001 Å
• α: 90°
• β: 98.0107 ± 0.0008°
• γ: 90°
• Cell volume: 2931.19 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0378
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No