Information card for entry 4314385

Structure parameters

• Common name: manganese(III)(acetate)(methanolate)monomer
• Chemical name: manganese(acetato)(methoxide)(bis(picolyl)-N-methylimdazol-2-yl) hexafluorophosphate
• Formula: C20 H25 F6 Mn N5 O3 P
• Calculated formula: C20 H25 F6 Mn N5 O3 P
• SMILES: [Mn]123(OC)(OC(=O)C)[N](Cc4[n]1ccn4C)(Cc1[n]2cccc1)Cc1[n]3cccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Catalytic Oxidation of 3,5-Di-tert-butylcatechol by a Series of Mononuclear Manganese Complexes: Synthesis, Structure, and Kinetic Investigation
• Authors of publication: Michael U. Triller; Daniel Pursche; Wen-Yuan Hsieh; Vincent L. Pecoraro; Annette Rompel; Bernt Krebs
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 6274 - 6283
• a: 8.872 ± 0.002 Å
• b: 11.833 ± 0.002 Å
• c: 12.713 ± 0.003 Å
• α: 84.57 ± 0.03°
• β: 73.27 ± 0.03°
• γ: 73.97 ± 0.03°
• Cell volume: 1228.3 ± 0.5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No