Information card for entry 4132784

Structure parameters

• Formula: C67 H49 F3 Fe3 Mn N12 O8 S
• Calculated formula: C67 H49 F3 Fe3 Mn N12 O8 S
• Title of publication: Thermodynamics of Proton and Electron Transfer in Tetranuclear Clusters with Mn-OH₂/OH Motifs Relevant to H₂O Activation by the Oxygen Evolving Complex in Photosystem II.
• Authors of publication: Reed, Christopher J.; Agapie, Theodor
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 34
• Pages of publication: 10900 - 10908
• a: 14.7283 ± 0.0007 Å
• b: 19.3808 ± 0.001 Å
• c: 45.518 ± 0.002 Å
• α: 90°
• β: 92.474 ± 0.003°
• γ: 90°
• Cell volume: 12980.8 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.04 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1492
• Residual factor for significantly intense reflections: 0.1305
• Weighted residual factors for significantly intense reflections: 0.2771
• Weighted residual factors for all reflections included in the refinement: 0.2862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No