Information card for entry 4126154

Structure parameters

• Formula: C30.44 H68.49 Mn4.39 N8 O1.17
• Calculated formula: C30.436 H68.481 Mn4.391 N8 O1.173
• 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: 17.2315 ± 0.0015 Å
• b: 12.7392 ± 0.0011 Å
• c: 19.4043 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4259.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.04 K
• Number of distinct elements: 5
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No