Information card for entry 7129563

Structure parameters

• Formula: C128 H220 Ca4 Mn5 N18 O17 Si12
• Calculated formula: C128 H220 Ca4 Mn5 N18 O17 Si12
• Title of publication: Hemicubane topological analogs of the oxygen-evolving complex of photosystem II mediating water-assisted propylene carbonate oxidation
• Authors of publication: Koellner, Connor A.; Gau, Michael; Polyak, Aleksander; Bayana, Manish; Zdilla, Michael John
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 19.429 ± 0.002 Å
• b: 22.05 ± 0.002 Å
• c: 23.108 ± 0.003 Å
• α: 87.3 ± 0.002°
• β: 66.466 ± 0.002°
• γ: 71.707 ± 0.002°
• Cell volume: 8582.7 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.91 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: 0.2008
• Residual factor for significantly intense reflections: 0.1322
• Weighted residual factors for significantly intense reflections: 0.3734
• Weighted residual factors for all reflections included in the refinement: 0.4088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.355
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No