Information card for entry 4132783

Structure parameters

• Formula: C72 H62 F6 Fe3 Mn N12 O13 S2
• Calculated formula: C72 H62 F6 Fe3 Mn N12 O13 S2
• SMILES: [Fe]12345[O]67[Fe]89%10%11%12[Fe]%13%14%156([O]1C(c1[n]%15cccc1)(c1c(cccc1)c1cc(c6c(C([O]29)(c2[n]%10cccc2)c2[n]4cccc2)cccc6)cc(c1)c1ccccc1C([O]8%13)(c1[n]%11cccc1)c1[n]%14cccc1)c1[n]5cccc1)n1[n]([Mn]7([OH2])([n]2n3ccc2)[n]2n%12ccc2)ccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.O(CC)CC
• 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: 12.2685 ± 0.0006 Å
• b: 29.896 ± 0.002 Å
• c: 19.6152 ± 0.0017 Å
• α: 90°
• β: 92.393 ± 0.005°
• γ: 90°
• Cell volume: 7188.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1424
• Residual factor for significantly intense reflections: 0.1109
• Weighted residual factors for significantly intense reflections: 0.206
• Weighted residual factors for all reflections included in the refinement: 0.223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No