Information card for entry 7129561

Structure parameters

• Formula: C26 H40 Mn2 N4 O3.5 Si2
• Calculated formula: C26 H40 Mn2 N4 O3.5 Si2
• 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: 13.028 ± 0.005 Å
• b: 11.85 ± 0.004 Å
• c: 20.643 ± 0.007 Å
• α: 90°
• β: 93.358 ± 0.007°
• γ: 90°
• Cell volume: 3181 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 6
• 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: 0.1057
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1853
• Weighted residual factors for all reflections included in the refinement: 0.2042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No