Information card for entry 4132994

Structure parameters

• Formula: C25 H22 F6 Mn N5 O8 S2
• Calculated formula: C25 H22 F6 Mn N5 O8 S2
• SMILES: [Mn]1234([n]5c6c(N1C(=O)C[N]3(Cc1[n]4cccc1)Cc1[n]2cccc1)cccc6ccc5)[OH2].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: A Mononuclear Non-heme Manganese(III)-Aqua Complex as a New Active Oxidant in Hydrogen Atom Transfer Reactions.
• Authors of publication: Sankaralingam, Muniyandi; Lee, Yong-Min; Karmalkar, Deepika G.; Nam, Wonwoo; Fukuzumi, Shunichi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 40
• Pages of publication: 12695 - 12699
• a: 10.049 ± 0.004 Å
• b: 15.976 ± 0.007 Å
• c: 18.86 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3028 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No