Information card for entry 4126155

Structure parameters

• Formula: C28 H64 Mn4 N8
• Calculated formula: C28 H63.625 Mn4 N8
• Title of publication: Reactive Pendant Mn═O in a Synthetic Structural Model of a Proposed S4 State in the Photosynthetic Oxygen Evolving Complex.
• Authors of publication: Vaddypally, Shivaiah; Kondaveeti, Sandeep K.; Karki, Santosh; Van Vliet, Megan M.; Levis, Robert J.; Zdilla, Michael J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 13
• Pages of publication: 4675 - 4681
• a: 34.7647 ± 0.0011 Å
• b: 34.7647 ± 0.0011 Å
• c: 10.8425 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11348.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.95 K
• Number of distinct elements: 4
• Space group number: 160
• Hermann-Mauguin space group symbol: R 3 m :H
• Hall space group symbol: R 3 -2"
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No