Information card for entry 4127426

Structure parameters

• Formula: C57 H103 K4 Mn2 N17 O15
• Calculated formula: C57 H101 K4 Mn2 N17 O15
• 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: 14.9408 ± 0.001 Å
• b: 14.9961 ± 0.001 Å
• c: 20.1209 ± 0.0013 Å
• α: 99.7945 ± 0.0009°
• β: 105.665 ± 0.0008°
• γ: 94.1267 ± 0.0009°
• Cell volume: 4244.3 ± 0.5 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 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: 0.1239
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.2389
• Weighted residual factors for all reflections included in the refinement: 0.2666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No