Information card for entry 4510478

Structure parameters

• Chemical name: (2S,2'S)-1,1'-bis(isoquinolin-3-ylmethyl)-2,2'-bipyrrolidine manganese(II) bis(trifluoromethanesulfonate)
• Formula: C30 H30 F6 Mn N4 O6 S2
• Calculated formula: C30 H30 F6 Mn N4 O6 S2
• SMILES: [Mn]123([n]4cc5ccccc5cc4C[N]41CCC[C@H]4[C@H]1[N]2(CCC1)Cc1[n]3cc2ccccc2c1)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Title of publication: Highly Enantioselective Bioinspired Epoxidation of Electron-Deficient Olefins with H2O2on Aminopyridine Mn Catalysts
• Authors of publication: Ottenbacher, Roman V.; Samsonenko, Denis G.; Talsi, Evgenii P.; Bryliakov, Konstantin P.
• Journal of publication: ACS Catalysis
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 1599
• a: 9.6677 ± 0.0002 Å
• b: 15.7748 ± 0.0004 Å
• c: 11.2312 ± 0.0003 Å
• α: 90°
• β: 105.41 ± 0.001°
• γ: 90°
• Cell volume: 1651.25 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0216
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No