Information card for entry 1512961

Structure parameters

• Formula: C34.5 H35 Cl Mn2 N4 O12
• Calculated formula: C34.5 H35 Cl Mn2 N4 O12
• SMILES: [Mn]123([O]=CO[Mn]456Oc7ccccc7C=[N]4CC[N]5=Cc4ccccc4O6)Oc4ccccc4C=[N]1CC[N]2=Cc1ccccc1O3.Cl(=O)(=O)(=O)[O-].O.CO.CO
• Title of publication: Synthesis, structure and alkene epoxidation activity of an alternating phenoxido and formato bridged manganese(III)-salen complex
• Authors of publication: Paramita Kar; Ashutosh Ghosh
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 395
• Pages of publication: 67 - 71
• a: 10.1925 ± 0.0014 Å
• b: 13.5594 ± 0.0018 Å
• c: 14.398 ± 0.002 Å
• α: 101.682 ± 0.004°
• β: 107.52 ± 0.004°
• γ: 99.189 ± 0.004°
• Cell volume: 1805.6 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1656
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1994
• Weighted residual factors for all reflections included in the refinement: 0.2565
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No