Information card for entry 7129565

Structure parameters

• Formula: C80 H112 Ca Mn5 N12 O12 Si4
• Calculated formula: C80 H112 Ca Mn5 N12 O12 Si4
• 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: 15.598 ± 0.004 Å
• b: 16.828 ± 0.004 Å
• c: 43.15 ± 0.011 Å
• α: 90°
• β: 91.079 ± 0.005°
• γ: 90°
• Cell volume: 11324 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.03 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: 0.1111
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.1896
• 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