Information card for entry 4116719

Structure parameters

• Formula: C66 H66 Cl4 Mn4 N17 O22
• Calculated formula: C66 H66 Cl4 Mn4 N17 O22
• Title of publication: Tetranuclear Manganese-Oxo Aggregates Relevant to the Photosynthetic Water Oxidation Center. Crystal Structure, Spectroscopic Properties and Reactivity of Adamantane-Shaped [Mn4O6(bpea)4]4+ and the Reduced Mixed-Valence Analog [Mn4O6(bpea)4]3+
• Authors of publication: Christopher E. Dubé; David W. Wright; Samudranil Pal; Peter J. Bonitatebus; William H. Armstrong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 3704 - 3716
• a: 13.2629 ± 0.0002 Å
• b: 16.0216 ± 0.0002 Å
• c: 20.6029 ± 0.0003 Å
• α: 87.626 ± 0.001°
• β: 84.723 ± 0.001°
• γ: 67.17°
• Cell volume: 4017.82 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1099
• Residual factor for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections: 0.2667
• Weighted residual factors for significantly intense reflections: 0.2539
• Goodness-of-fit parameter for all reflections: 1.313
• Goodness-of-fit parameter for significantly intense reflections: 1.341
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No