Information card for entry 7002468

Structure parameters

• Formula: C34 H42 Cl2 Mn2 N8 O14
• Calculated formula: C34 H42 Cl2 Mn2 N8 O14
• SMILES: c1cc2C[N]34[Mn]56([n]2cc1)([n]1ccccc1C3)([O]1C(=[O][Mn]2371([n]1ccccc1C[N]3(Cc1[n]2cccc1)CCC([O]57)=[O]6)[OH2])CC4)[OH2].N#CC.[O-]Cl(=O)(=O)=O.N#CC.[O-]Cl(=O)(=O)=O
• Title of publication: Coordination modes of bridge carboxylates in dinuclear manganese compounds determine their catalase-like activities
• Authors of publication: Jiang, Xiaojun; Liu, Hui; Zheng, Bing; Zhang, Jingyan
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 40
• Pages of publication: 8714 - 8723
• a: 7.9495 ± 0.0012 Å
• b: 10.8967 ± 0.0017 Å
• c: 12.77 ± 0.002 Å
• α: 80.697 ± 0.003°
• β: 72.881 ± 0.003°
• γ: 82.71 ± 0.002°
• Cell volume: 1039.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0818
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1955
• Weighted residual factors for all reflections included in the refinement: 0.2076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No