Information card for entry 7129564

Structure parameters

• Formula: C93.08 H138.16 Ca2 Mn4 N12 O15.27 Si4
• Calculated formula: C93.072 H138.144 Ca2 Mn4 N12 O15.268 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: 13.071 ± 0.004 Å
• b: 14.016 ± 0.005 Å
• c: 15.223 ± 0.005 Å
• α: 79.579 ± 0.005°
• β: 73.067 ± 0.005°
• γ: 83.215 ± 0.005°
• Cell volume: 2617.6 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.97 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: 0.1067
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No