Information card for entry 1504616

Structure parameters

• Formula: C16 H24 F6 Mn N4 O6 S2
• Calculated formula: C16 H24 F6 Mn N4 O6 S2
• SMILES: [Mn]123(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[n]4ccccc4C[N]41CC[N]3(CC[N]2(CC4)C)C
• Title of publication: Efficient and selective peracetic Acid epoxidation catalyzed by a robust manganese catalyst.
• Authors of publication: Garcia-Bosch, Isaac; Company, Anna; Fontrodona, Xavier; Ribas, Xavi; Costas, Miquel
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 11
• Pages of publication: 2095 - 2098
• a: 16.45 ± 0.02 Å
• b: 9.598 ± 0.012 Å
• c: 17.57 ± 0.02 Å
• α: 90°
• β: 117.585 ± 0.018°
• γ: 90°
• Cell volume: 2459 ± 5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 7
• 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: 0.0964
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1981
• Weighted residual factors for all reflections included in the refinement: 0.2224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No