Information card for entry 4114348

Structure parameters

• Formula: C36 H36 Cl4 Mn4 N4 O8
• Calculated formula: C36 H36 Cl4 Mn4 N4 O8
• SMILES: [Mn]12345[Cl][Mn]678([Cl][Mn]9%10%11([Cl][Mn]%12%13([Cl]1)([O]%10CC[N]%11=Cc1c(O9)cccc1)Oc1ccccc1C=[N]%13CC[O]4%12)[O]7CC[N]8=Cc1c(O6)cccc1)[O]3CC[N]5=Cc1c(O2)cccc1
• 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: 9.9592 ± 0.0012 Å
• b: 12.7307 ± 0.0015 Å
• c: 17.002 ± 0.002 Å
• α: 97.201 ± 0.014°
• β: 97.631 ± 0.014°
• γ: 109.184 ± 0.014°
• Cell volume: 1984.8 ± 0.5 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: 0.1358
• Residual factor for significantly intense reflections: 0.0844
• Weighted residual factors for significantly intense reflections: 0.2106
• Weighted residual factors for all reflections included in the refinement: 0.2323
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No