Information card for entry 4127425

Structure parameters

• Formula: C35 H63 F5 Mn N11 O4
• Calculated formula: C35 H63 F5 Mn N11 O4
• SMILES: [Mn]123(O)[N](CCN1C(=O)[N-]c1c(F)c(F)c(F)c(F)c1F)(CCN2C(=O)NC(C)(C)C)CCN3C(=O)NC(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.N#CC.C(#N)C
• Title of publication: Regulating the Basicity of Metal-Oxido Complexes with a Single Hydrogen Bond and Its Effect on C-H Bond Cleavage.
• Authors of publication: Barman, Suman K.; Jones, Jason R.; Sun, Chen; Hill, Ethan A.; Ziller, Joseph W.; Borovik, A. S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 28
• Pages of publication: 11142 - 11150
• a: 9.648 ± 0.003 Å
• b: 13.538 ± 0.004 Å
• c: 17.653 ± 0.005 Å
• α: 73.166 ± 0.004°
• β: 82.859 ± 0.004°
• γ: 79.983 ± 0.004°
• Cell volume: 2166.6 ± 1.1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1759
• Residual factor for significantly intense reflections: 0.0931
• Weighted residual factors for significantly intense reflections: 0.2241
• Weighted residual factors for all reflections included in the refinement: 0.2745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No