Information card for entry 4310342

Structure parameters

• Formula: C57 H57 Mn3 N3 O13
• Calculated formula: C57 H57 Mn3 N3 O13
• SMILES: [Mn]1234([O]5[Mn]67([n]8ccccc8)([O]=C(O1)CCc1cccc(c1)CCC(=[O]2)O6)[O]=C1O[Mn]25([n]5ccccc5)([O]=C(CCc5cccc(CC1)c5)O7)[O]=C(O3)CCc1cccc(c1)CCC(=[O]4)O2)[n]1ccccc1.c1ccccc1
• 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: 16.6348 ± 0.0004 Å
• b: 32.4251 ± 0.0008 Å
• c: 20.6235 ± 0.0005 Å
• α: 90°
• β: 111.83°
• γ: 90°
• Cell volume: 10326.3 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0336
• Weighted residual factors for all reflections included in the refinement: 0.039
• Goodness-of-fit parameter for all reflections included in the refinement: 0.6741
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No