Information card for entry 4314389

Structure parameters

• Common name: manganese(III)tetrachlorocatechol monomer
• Chemical name: manganesetetrachlorocatechol((1-methylimidazol-2-yl)methyl) ((2-pyridyl)methyl)-2-hydroxyphenylamine)
• Formula: C25 H19 Cl10 Mn N4 O3
• Calculated formula: C25 H19 Cl10 Mn N4 O3
• SMILES: [Mn]1234(Oc5c([N]2(Cc2[n]3ccn2C)Cc2[n]4cccc2)cccc5)Oc2c(O1)c(Cl)c(Cl)c(Cl)c2Cl.ClC(Cl)Cl.ClC(Cl)Cl
• 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: 13.417 ± 0.003 Å
• b: 13.93 ± 0.003 Å
• c: 17.497 ± 0.003 Å
• α: 90°
• β: 101.5 ± 0.03°
• γ: 90°
• Cell volume: 3204.5 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0757
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 0.831
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No