Information card for entry 7101230

Structure parameters

• Formula: C38.6 H55.9 Mn4 N11.1 Na O16.1
• Calculated formula: C38.6 H46 Mn4 N11.1 Na O16.1
• SMILES: [Mn]12345[O]6[Mn]789([O]%10[Mn]%11([O]2C(C[N]3=Cc2cccc3c2[O]4[Na]24([O]3C)([O]8c3c(C=[N]7CC%10C)cccc3[O]2C)[O]2[Mn]36([O]=C(O1)C)([O]%11C(C)C[N]3=Cc1cccc(c21)[O]4C)[N]9=N#N)C)(N=N#N)[OH]C)[N]5=N#N.OC.OC.OC
• Title of publication: A series of new structural models for the OEC in photosystem II
• Authors of publication: Ian J. Hewitt; Jin-Kui Tang; N. T. Madhu; Rodolphe Clérac; Gernot Buth; Christopher E. Anson; Annie K. Powell
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 25
• a: 50.422 ± 0.002 Å
• b: 50.422 ± 0.002 Å
• c: 10.6912 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 23540 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.134
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No