Information card for entry 1507787

Structure parameters

• Formula: C36.67 H31 Br2 Cl2 Mn2 N4.33 O14
• Calculated formula: C36.6667 H30.99 Br2 Cl2 Mn2 N4.33333 O14
• SMILES: [Mn]123(O[Mn]4(OC(=[O]1)c1ccc(Br)cc1)([O]=C(O2)c1ccc(Br)cc1)([n]1ccccc1c1[n]4cccc1)[OH]CC)(OCl(=O)(=O)=O)[n]1ccccc1c1[n]3cccc1.Cl(=O)(=O)(=O)[O-].N#CC
• 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: 25.4824 ± 0.0006 Å
• b: 25.4824 ± 0.0006 Å
• c: 35.0425 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 19706.4 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1455
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No