Information card for entry 1100739

Structure parameters

• Formula: C84 H76 B2 Mn2 N8 O2
• Calculated formula: C84 H76 B2 Mn2 N8 O2
• SMILES: [Mn]12345([Mn]678(O1)(O2)[N](Cc1[n]6cccc1)(Cc1[n]7cccc1)Cc1[n]8cccc1)[N](Cc1[n]3cccc1)(Cc1[n]4cccc1)Cc1[n]5cccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Aerobic Catechol Oxidation Catalyzed by a Bis(μ-oxo)dimanganese(III,III) Complex via a Manganese(II)-Semiquinonate Complex
• Authors of publication: Yutaka Hitomi; Akira Ando; Hajime Matsui; Tomoyuki Ito; Tsunehiro Tanaka; Seiji Ogo; Takuzo Funabiki
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 3473 - 3478
• a: 19.474 ± 0.002 Å
• b: 14.884 ± 0.002 Å
• c: 24.538 ± 0.003 Å
• α: 90°
• β: 105.37 ± 0.003°
• γ: 90°
• Cell volume: 6858 ± 1.4 ų
• Cell temperature: 243.2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No