Information card for entry 1549282

Structure parameters

• Chemical name: CoTpAd,MeOTf
• Formula: C43 H58 B Co F3 N6 O3 S
• Calculated formula: C43 H58 B Co F3 N6 O3 S
• SMILES: [Co]12(OS(=O)(=O)C(F)(F)F)[n]3n(c(C)cc3C34CC5CC(C3)CC(C4)C5)[BH](n3[n]1c(cc3C)C13CC4CC(C1)CC(C3)C4)n1[n]2c(cc1C)C12CC3CC(C1)CC(C2)C3
• 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: 11.3925 ± 0.0006 Å
• b: 16.9868 ± 0.0008 Å
• c: 21.7195 ± 0.0011 Å
• α: 94.871 ± 0.002°
• β: 98.674 ± 0.002°
• γ: 92.305 ± 0.002°
• Cell volume: 4134.1 ± 0.4 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: 0.0646
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No