Information card for entry 4304547

Structure parameters

• Formula: C70 H74 Cl Mn N2 O7
• Calculated formula: C70 H74 Cl Mn N2 O7
• SMILES: [Mn]123(Oc4c(cc(cc4C=[N]2[C@@H]([C@H]([N]3=Cc2c(O1)c(cc(c2)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[OH2].Cl(=O)(=O)(=O)[O-].[Mn]123(Oc4c(cc(cc4C=[N]2[C@H]([C@@H]([N]3=Cc2c(O1)c(cc(c2)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[OH2].Cl(=O)(=O)(=O)[O-]
• Title of publication: Transient Intermediates from Mn(salen) with Sterically Hindered Mesityl Groups: Interconversion between MnIV-Phenolate and MnIII-Phenoxyl Radicals as an Origin for Unique Reactivity
• Authors of publication: Takuya Kurahashi; Akihiro Kikuchi; Takehiko Tosha; Yoshitsugu Shiro; Teizo Kitagawa; Hiroshi Fujii
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 1674 - 1686
• a: 16.841 ± 0.005 Å
• b: 24.684 ± 0.007 Å
• c: 16.551 ± 0.005 Å
• α: 90°
• β: 96.535 ± 0.004°
• γ: 90°
• Cell volume: 6836 ± 3 ų
• Cell temperature: 173.2 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 significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.3414
• Goodness-of-fit parameter for all reflections included in the refinement: 2.283
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No