Information card for entry 1549283

Structure parameters

• Chemical name: [CoTptBuPhIO][BArF4]
• Formula: C63 H59 B2 Co F24 I N6 O3 S
• Calculated formula: C63 H59 B2 Co F24 I N6 O3 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)c1ccccc1S(=O)(=O)C(C)(C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[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
• 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: 10.4248 ± 0.0007 Å
• b: 12.9027 ± 0.0009 Å
• c: 15.4799 ± 0.0011 Å
• α: 101.302 ± 0.002°
• β: 105.089 ± 0.002°
• γ: 113.446 ± 0.002°
• Cell volume: 1735.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No