Information card for entry 4114351

Structure parameters

• Formula: C52 H68 Cl4 Mn4 N4 O8
• Calculated formula: C52 H68 Cl4 Mn4 N4 O8
• SMILES: c12ccc(cc1C=[N]1CC[O]3[Mn]1(O2)([O]1CC[N]2=Cc4c(ccc(c4)C(C)(C)C)O[Mn]12([O]1CC[N]2=Cc4c(ccc(c4)C(C)(C)C)O[Mn]12([O]1CC[N]2=Cc4c(ccc(c4)C(C)(C)C)O[Mn]312Cl)Cl)Cl)Cl)C(C)(C)C
• Title of publication: Ferromagnetic and Antiferromagnetic Intermolecular Interactions in a New Family of Mn4 Complexes with an Energy Barrier to Magnetization Reversal
• Authors of publication: Colette Boskovic; Roland Bircher; Philip L. W. Tregenna-Piggott; Hans U. Güdel; Carley Paulsen; Wolfgang Wernsdorfer; Anne-Laure Barra; Eugene Khatsko; Antonia Neels; Helen Stoeckli-Evans
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 14046 - 14058
• a: 15.8213 ± 0.0008 Å
• b: 15.8213 ± 0.0008 Å
• c: 11.4105 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2856.2 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No