Information card for entry 1508582

Structure parameters

• Common name: [(S)-(pmpp)Mn(CF3SO3)2
• Chemical name: (S)-N-methyl(pyridin-2-yl)-N-((1-(pyridin-2-ylmethyl)pyrrolidin-2-yl)methyl) methanamine manganese(II) bis(trifluoromethanesulfonate)
• Formula: C20 H24 F6 Mn N4 O6 S2
• Calculated formula: C20 H24 F6 Mn N4 O6 S2
• Title of publication: Highly efficient, regioselective, and stereospecific oxidation of aliphatic C-H groups with H2O2, catalyzed by aminopyridine manganese complexes.
• Authors of publication: Ottenbacher, Roman V.; Samsonenko, Denis G.; Talsi, Evgenii P.; Bryliakov, Konstantin P.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 4310 - 4313
• a: 8.5922 ± 0.0003 Å
• b: 27.9843 ± 0.0008 Å
• c: 11.0408 ± 0.0003 Å
• α: 90°
• β: 90.662 ± 0.001°
• γ: 90°
• Cell volume: 2654.55 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No