Information card for entry 4112794

Structure parameters

• Formula: C57 H59 Cl6 F6 Mn4 N12 O24 S2
• Calculated formula: C57 H59 Cl6 F6 Mn4 N12 O24 S2
• SMILES: [Mn]12345O[Mn]6789[O](C(C[N]%10(Cc%11[n]%12cccc%11)Cc%11[n]%13cccc%11)C[N]6(Cc6[n]7cccc6)Cc6[n]8cccc6)[Mn]%10%12%13(O[Mn]678(O9)[O]1C(C[N]7(Cc1[n]8cccc1)Cc1[n]6cccc1)C[N]2(Cc1[n]3cccc1)Cc1[n]5cccc1)O4.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].ClC(Cl)Cl
• Title of publication: Shape-Shifting Tetranuclear Oxo-Bridged Manganese Cluster: Relevance to Photosystem II Water Oxidase Active Site
• Authors of publication: Sumitra Mukhopadhyay; Henry J. Mok; Richard J. Staples; William H. Armstrong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 9202 - 9204
• a: 13.044 ± 0.002 Å
• b: 15.333 ± 0.002 Å
• c: 20.86 ± 0.003 Å
• α: 79.487 ± 0.004°
• β: 83.767 ± 0.003°
• γ: 74.999 ± 0.003°
• Cell volume: 3954 ± 1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1895
• Residual factor for significantly intense reflections: 0.0993
• Weighted residual factors for significantly intense reflections: 0.2243
• Weighted residual factors for all reflections included in the refinement: 0.2685
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No