Information card for entry 4128972

Structure parameters

• Common name: audra_5213
• Chemical name: audra_5213
• Formula: C96 H108 B2 Mn2 N10 O4 S2
• Calculated formula: C96 H108 B2 Mn2 N10 O4 S2
• Title of publication: How Metal Ion Lewis Acidity and Steric Properties Influence the Barrier to Dioxygen Binding, Peroxo O-O Bond Cleavage, and Reactivity.
• Authors of publication: Yan Poon, Penny Chaau; Dedushko, Maksym A.; Sun, Xianru; Yang, Guang; Toledo, Santiago; Hayes, Ellen C.; Johansen, Audra; Piquette, Marc C.; Rees, Julian A.; Stoll, Stefan; Rybak-Akimova, Elena; Kovacs, Julie A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 38
• Pages of publication: 15046 - 15057
• a: 11.5009 ± 0.0016 Å
• b: 13.9207 ± 0.0019 Å
• c: 15.136 ± 0.002 Å
• α: 75.533 ± 0.007°
• β: 75.25 ± 0.007°
• γ: 69.812 ± 0.007°
• Cell volume: 2164.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1178
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No