Information card for entry 1549287

Structure parameters

• Formula: C93 H100 B2 Co F27 N8 O4 S
• Calculated formula: C93 H100 B2 Co F27 N8 O4 S
• SMILES: [Co]1(OS(=O)(=O)C(F)(F)F)([n]2n(c(cc2C23CC4CC(C2)CC(C3)C4)C)[BH](n2[n]1c(cc2C)C12CC3CC(C2)CC(C1)C3)n1[nH+]c(cc1C)C12CC3CC(C2)CC(C1)C3)[n]1[nH]c(cc1C)C12CC3CC(C1)CC(C2)C3.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.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: 21.493 ± 0.0017 Å
• b: 22.3378 ± 0.0019 Å
• c: 38.715 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18587 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1568
• Residual factor for significantly intense reflections: 0.1073
• Weighted residual factors for significantly intense reflections: 0.2609
• Weighted residual factors for all reflections included in the refinement: 0.2964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No