Information card for entry 7002820

Structure parameters

• Formula: C96 H106 Cl4 Mn4 N18 O24
• Calculated formula: C96 H106 Cl4 Mn4 N18 O24
• SMILES: Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[Mn]12345[N](Cc6cccc[n]16)(Cc1cccc[n]21)CC[N]3(Cc1ccccc1)CC(O4)=[O][Mn]1234[N](Cc6cccc[n]16)(Cc1cccc[n]21)CC[N]3(Cc1ccccc1)CC(O4)=[O][Mn]1234[N](Cc6cccc[n]16)(Cc1cccc[n]21)CC[N]3(Cc1ccccc1)CC(O4)=[O][Mn]1234[N](Cc6cccc[n]16)(Cc1cccc[n]21)CC[N]3(Cc1ccccc1)CC(O4)=[O]5.N#CC.N#CC
• Title of publication: Two tetranuclear Mn-complexes as biomimetic models of the oxygen evolving complex in Photosystem II. A synthesis, characterisation and reactivity study
• Authors of publication: Berggren, Gustav; Thapper, Anders; Huang, Ping; Kurz, Philipp; Eriksson, Lars; Styring, Stenbjörn; Anderlund, Magnus F.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 45
• Pages of publication: 10044 - 10054
• a: 15.6096 ± 0.0007 Å
• b: 24.6816 ± 0.0015 Å
• c: 28.02 ± 0.0013 Å
• α: 90°
• β: 101.043 ± 0.005°
• γ: 90°
• Cell volume: 10595.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.2124
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 0.806
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No