Information card for entry 1556253

Structure parameters

• Formula: C26 H36 F6 Mn N6 O6 S2
• Calculated formula: C26 H36 F6 Mn N6 O6 S2
• SMILES: c1cc(cc2C[N]34[Mn]5([n]12)([N]1(CCC[C@@H]1[C@H]3CCC4)Cc1cc(cc[n]51)N(C)C)(OS(=O)(C(F)(F)F)=O)OS(=O)(=O)C(F)(F)F)N(C)C
• Title of publication: Highly stereoselective epoxidation with H2O2 catalyzed by electron-rich aminopyridine manganese catalysts.
• Authors of publication: Cussó, Olaf; Garcia-Bosch, Isaac; Font, David; Ribas, Xavi; Lloret-Fillol, Julio; Costas, Miquel
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 24
• Pages of publication: 6158 - 6161
• a: 10.1618 ± 0.0002 Å
• b: 9.79637 ± 0.00018 Å
• c: 16.8542 ± 0.0004 Å
• α: 90°
• β: 103.655 ± 0.002°
• γ: 90°
• Cell volume: 1630.39 ± 0.06 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: 0.0566
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No