Information card for entry 1549285

Structure parameters

• Chemical name: [CoTpAd,MePhIO][BArF4]
• Formula: C84.5 H84 B2 Cl Co F24 I N6 O3 S
• Calculated formula: C84.5 H84 B2 Cl Co F24 I N6 O3 S
• SMILES: [I](=[O][Co]12[n]3n(c(C)cc3C34CC5CC(C4)CC(C3)C5)[BH](n3[n]1c(cc3C)C13CC4CC(C1)CC(C3)C4)n1[n]2c(cc1C)C12CC3CC(C1)CC(C2)C3)c1ccccc1S(=O)(=O)C(C)(C)C.ClCCl.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: 14.2995 ± 0.0009 Å
• b: 16.0821 ± 0.0011 Å
• c: 38.551 ± 0.003 Å
• α: 95.079 ± 0.002°
• β: 97.357 ± 0.002°
• γ: 97.863 ± 0.002°
• Cell volume: 8658.9 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1561
• Residual factor for significantly intense reflections: 0.0887
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.1833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No