Information card for entry 4310343

Structure parameters

• Formula: C73 H70.5 Cl Mn6 N9.5 O23
• Calculated formula: C73 H70.5 Cl Mn6 N9.5 O23
• SMILES: [Mn]1234(O[Mn]567(O[Mn]89(O1)([O]1[Mn]%10%11%12%13[O]2[Mn]2%14%15([O]5[Mn]51([O]%102)([O]=C(CCc1cccc(CCC(O7)=[O]%14)c1)O%15)[O]=C(O9)CCc1cccc(c1)CCC(=[O]%13)O5)OC(CCc1cccc(CCC(=[O]4)O%11)c1)=[O]%12)[n]1ccccc1c1cccc[n]81)[n]1ccccc1c1cccc[n]61)[n]1ccccc1c1cccc[n]31.Cl(=O)(=O)(=O)[O-].CC#N.CC#N.CC#N.CC#N
• Title of publication: Polynuclear Manganese Complexes with the Dicarboxylate Ligand m-Phenylenedipropionate: A Hexanuclear Mixed-Valence (3MnIII, 3MnIV) Complex
• Authors of publication: Cristina Cañada-Vilalta; William E. Streib; John C. Huffman; Ted A. O'Brien; Ernest R. Davidson; George Christou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 101 - 115
• a: 16.9056 ± 0.0006 Å
• b: 24.5551 ± 0.0008 Å
• c: 18.9945 ± 0.0007 Å
• α: 90°
• β: 90.028 ± 0.001°
• γ: 90°
• Cell volume: 7885 ± 0.5 ų
• Cell temperature: 112 ± 2 K
• Ambient diffraction temperature: 112 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1029
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No