Information card for entry 7129562

Structure parameters

• Formula: C56 H88 Ca Mn3 N8 O8 Si4
• Calculated formula: C56 H88 Ca Mn3 N8 O8 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: 10.5216 ± 0.0015 Å
• b: 19.661 ± 0.003 Å
• c: 32.22 ± 0.005 Å
• α: 90°
• β: 93.239 ± 0.003°
• γ: 90°
• Cell volume: 6654.5 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.06 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No