Information card for entry 4119579

Structure parameters

• Common name: michael055a
• Chemical name: michael055a
• Formula: C108 H128 B2 Mn2 N14 O2 S2
• Calculated formula: C108 H128 B2 Mn2 N14 O2 S2
• Title of publication: Characterization of Metastable Intermediates Formed in the Reaction between a Mn(II) Complex and Dioxygen, Including a Crystallographic Structure of a Binuclear Mn(III)-Peroxo Species
• Authors of publication: Michael K. Coggins; Xianru Sun; Yeonju Kwak; Edward I. Solomon; Elena Rybak-Akimova; Julie A. Kovacs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 5631 - 5640
• a: 14.2799 ± 0.001 Å
• b: 18.3957 ± 0.0014 Å
• c: 18.5282 ± 0.0013 Å
• α: 90°
• β: 94.541 ± 0.002°
• γ: 90°
• Cell volume: 4851.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1419
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No