Information card for entry 1507786

Structure parameters

• Formula: C48 H54 Cl4 Mn2 N4 O18
• Calculated formula: C48 H54 Cl4 Mn2 N4 O18
• SMILES: O1[Mn]24([n]5cccc6ccc7ccc[n]2c7c56)([O]=C(O[Mn]21([n]1cccc3ccc5ccc[n]2c5c13)([O]=C(O4)c1ccc(cc1)Cl)[OH]CC)c1ccc(cc1)Cl)[OH]CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OCC.OCC.OCC
• Title of publication: Synthesis, crystal structure and magnetic properties of new dinuclear Mn(III) compounds with 4-ClC6H4COO and 4-BrC6H4COO bridges
• Authors of publication: Corbella, M; Gomez, V; Garcia, B; Rodriguez, E; Albela, B; Maestro, M A
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2011
• Journal volume: 376
• Journal issue: 1
• Pages of publication: 456 - 462
• a: 12.5248 ± 0.0006 Å
• b: 19.3128 ± 0.0009 Å
• c: 23.8828 ± 0.0012 Å
• α: 81.046 ± 0.002°
• β: 75.573 ± 0.002°
• γ: 78.114 ± 0.002°
• Cell volume: 5441.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1525
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.2127
• Weighted residual factors for all reflections included in the refinement: 0.2471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No