Information card for entry 4132991

Structure parameters

• Formula: C33 H29 B2 Co F6 N10 O4 S2
• Calculated formula: C33 H29 B2 Co F6 N10 O4 S2
• SMILES: [Co]1234(OS(=O)(=NS(=O)(=O)C(F)(F)F)C(F)(F)F)[n]5n(ccc5)[B](n5[n]1ccc5)(c1ccc(C)cc1)c1[n]4c(ccc1)[B](n1[n]2ccc1)(n1[n]3ccc1)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: 11.4399 ± 0.0008 Å
• b: 12.8145 ± 0.0007 Å
• c: 15.6046 ± 0.0011 Å
• α: 66.021 ± 0.004°
• β: 70.673 ± 0.003°
• γ: 82.425 ± 0.004°
• Cell volume: 1972.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1112
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No