Information card for entry 1549286

Structure parameters

• Chemical name: [CoTptBuPhIO2][BArF4]
• Formula: C71 H77 B2 Co F24 I N6 O6 S
• Calculated formula: C71 H77 B2 Co F24 I N6 O6 S
• SMILES: [I](=[O][Co]12[n]3n(ccc3C(C)(C)C)[BH](n3[n]1c(cc3)C(C)(C)C)n1[n]2c(cc1)C(C)(C)C)(=O)c1c(S(=O)(=O)C(C)(C)C)cccc1.FC(F)(F)c1cc(cc(c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F.O1CCCC1.O(CC)CC
• Title of publication: Isolable iodosylarene and iodoxyarene adducts of Co and their O-atom transfer and C-H activation reactivity.
• Authors of publication: Hill, Ethan A.; Kelty, Margaret L.; Filatov, Alexander S.; Anderson, John S.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 19
• Pages of publication: 4493 - 4499
• a: 13.018 ± 0.003 Å
• b: 17.299 ± 0.004 Å
• c: 19.933 ± 0.004 Å
• α: 69.338 ± 0.004°
• β: 77.588 ± 0.005°
• γ: 78.279 ± 0.005°
• Cell volume: 4062 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1946
• Weighted residual factors for all reflections included in the refinement: 0.199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No