Information card for entry 4318737

Structure parameters

• Common name: manganese(II)diacetatodimer
• Chemical name: dimanganesedi(mu-acetato)(bis(picolyl)-N-methyl-imidazol-2-yl)diperchlorate
• Formula: C38 H44 Cl2 Mn2 N10 O12
• Calculated formula: C38 H44 Cl2 Mn2 N10 O12
• SMILES: c12cccc[n]1[Mn]134([n]5c(C[N]1(Cc1[n]3ccn1C)C2)cccc5)[O]=C(C)O[Mn]123([N](Cc5[n]1ccn5C)(Cc1cccc[n]21)Cc1[n]3cccc1)[O]=C(O4)C.[O-]Cl(=O)(=O)=O.[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: 7.892 ± 0.002 Å
• b: 10.706 ± 0.002 Å
• c: 14.051 ± 0.003 Å
• α: 107.79 ± 0.03°
• β: 100.1 ± 0.03°
• γ: 94.12 ± 0.03°
• Cell volume: 1102.9 ± 0.5 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No