Information card for entry 4318740

Structure parameters

• Common name: manganese(III)dichloridemonomer
• Chemical name: manganesedichloro(bis(picolyl)-N-methylimdazol-2-yl)perchlorate
• Formula: C17 H19 Cl3 Mn N5 O4
• Calculated formula: C17 H19 Cl3 Mn N5 O4
• SMILES: [Mn]123(Cl)(Cl)[N](Cc4[n]1ccn4C)(Cc1[n]2cccc1)Cc1[n]3cccc1.Cl(=O)(=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: 7.971 ± 0.002 Å
• b: 22.218 ± 0.004 Å
• c: 11.875 ± 0.002 Å
• α: 90°
• β: 98.99 ± 0.03°
• γ: 90°
• Cell volume: 2077.2 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0403
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No