Information card for entry 4310341

Structure parameters

• Formula: C51 H51 Cl Mn3 N3 O17
• Calculated formula: C51 H51 Cl Mn3 N3 O17
• SMILES: [Mn]1234([O]5[Mn]67([n]8ccccc8)([O]=C(O1)CCc1cccc(c1)CCC(O6)=[O]2)[O]=C1O[Mn]25([n]5ccccc5)([O]=C(CCc5cccc(CC1)c5)O7)OC(=[O]3)CCc1cccc(c1)CCC(=[O]2)O4)[n]1ccccc1.Cl(=O)(=O)(=O)[O-]
• 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: 16.099 ± 0.004 Å
• b: 13.216 ± 0.002 Å
• c: 24.497 ± 0.005 Å
• α: 90°
• β: 96.748 ± 0.004°
• γ: 90°
• Cell volume: 5176 ± 1.8 ų
• Cell temperature: 117 ± 2 K
• Ambient diffraction temperature: 117 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for all reflections included in the refinement: 0.0293
• Goodness-of-fit parameter for all reflections included in the refinement: 0.6111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No