Information card for entry 4119205

Structure parameters

• Formula: C70 H61 F3 Mn3 N7 O17 S Sc
• Calculated formula: C70 H61 F3 Mn3 N7 O17 S Sc
• Title of publication: Oxygen Atom Transfer and Oxidative Water Incorporation in Cuboidal Mn3MOn Complexes Based on Synthetic, Isotopic Labeling, and Computational Studies
• Authors of publication: Jacob S. Kanady; Jose L. Mendoza-Cortes; Emily Y. Tsui; Robert J. Nielsen; William A. Goddard; Theodor Agapie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 1073 - 1082
• a: 13.716 ± 0.0007 Å
• b: 15.8986 ± 0.0007 Å
• c: 16.3736 ± 0.0008 Å
• α: 73.25 ± 0.002°
• β: 84.41 ± 0.003°
• γ: 72.393 ± 0.002°
• Cell volume: 3258.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.27
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No