Information card for entry 4318739

Structure parameters

• Common name: manganese(III,IV)dioxodimer
• Chemical name: dimanganesedi(mu-oxo)(bis(picolyl)-N-methyl-imidazol-2-yl)bis(acetonitrile) hexafluorophosphatediperchlorate
• Formula: C38 H44 Cl2 F6 Mn2 N12 O10 P
• Calculated formula: C38 H44 Cl2 F6 Mn2 N12 O10 P
• SMILES: C1c2[n]([Mn]3456([N]1(Cc1[n]3cccc1)Cc1cccc[n]41)O[Mn]1346([N](Cc6[n]1ccn6C)(Cc1cccc[n]31)Cc1[n]4cccc1)O5)ccn2C.[P](F)(F)(F)(F)(F)[F-].N#CC.[O-]Cl(=O)(=O)=O.N#CC.[O-]Cl(=O)(=O)=O
• Title of publication: Preparation of Highly Efficient Manganese Catalase Mimics
• Authors of publication: Michael U. Triller; Wen-Yuan Hsieh; Vincent L. Pecoraro; Annette Rompel; Bernt Krebs
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 5544 - 5554
• a: 15.373 ± 0.003 Å
• b: 10.442 ± 0.002 Å
• c: 16.21 ± 0.003 Å
• α: 90°
• β: 114.91 ± 0.03°
• γ: 90°
• Cell volume: 2360 ± 1 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1944
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No