Information card for entry 1513428

Structure parameters

• Formula: C26 H30 F6 Mn N6 O6 S2
• Calculated formula: C26 H30 F6 Mn N6 O6 S2
• SMILES: [Mn]123(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[n]4c5ccccc5n(c4C[N]41[C@@H](CCC4)C[N]2(Cc1[n]3c2c(n1C)cccc2)C)C
• Title of publication: Efficient benzylic and aliphatic C-h oxidation with selectivity for methylenic sites catalyzed by a bioinspired manganese complex.
• Authors of publication: Shen, Duyi; Miao, Chengxia; Wang, Shoufeng; Xia, Chungu; Sun, Wei
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 4
• Pages of publication: 1108 - 1111
• a: 8.5432 ± 0.0002 Å
• b: 16.2125 ± 0.0004 Å
• c: 11.468 ± 0.0005 Å
• α: 90°
• β: 90.352 ± 0.002°
• γ: 90°
• Cell volume: 1588.36 ± 0.09 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 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: 0.0354
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No