Information card for entry 4133471

Structure parameters

• Common name: [Mn(III)(TBDAP)(OH)(PhIO)](OTf)2
• Formula: C32 H44 F6 I Mn N4 O9 S2
• Calculated formula: C32 H44 F6 I Mn N4 O9 S2
• SMILES: [I](=[O][Mn]123(O)[n]4c5C[N]1(Cc1[n]3c(C[N]2(Cc4ccc5)C(C)(C)C)ccc1)C(C)(C)C)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.C(O)C
• Title of publication: Structure and Reactivity of a Mononuclear Nonheme Manganese(III)-Iodosylarene Complex.
• Authors of publication: Jeong, Donghyun; Ohta, Takehiro; Cho, Jaeheung
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 47
• Pages of publication: 16037 - 16041
• a: 16.056 ± 0.018 Å
• b: 15.486 ± 0.017 Å
• c: 17.51 ± 0.03 Å
• α: 90°
• β: 111.03 ± 0.04°
• γ: 90°
• Cell volume: 4064 ± 10 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0827
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No