Information card for entry 4114350

Structure parameters

• Formula: C42 H45 Br4 Mn4 N7 O8
• Calculated formula: C42 H45 Br4 Mn4 N7 O8
• SMILES: [Br]1[Mn]2345[Br][Mn]678([Br][Mn]9%10%11([Br][Mn]%12%131([O]3CC[N]5=Cc1c(O2)cccc1)Oc1ccccc1C=[N]%13CC[O]9%12)Oc1ccccc1C=[N]%11CC[O]6%10)Oc1ccccc1C=[N]8CC[O]47.N#CC.N#CC.N#CC
• 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: 10.2776 ± 0.001 Å
• b: 13.1387 ± 0.0012 Å
• c: 19.0355 ± 0.0016 Å
• α: 71.828 ± 0.01°
• β: 89.729 ± 0.011°
• γ: 83.569 ± 0.011°
• Cell volume: 2425.6 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.083
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No