Information card for entry 4103512

Structure parameters

• Formula: C216 H359.2 Mn40 N8 Na4 O169.6
• Calculated formula: C216 H340 Mn40 N8 Na4 O169.6
• SMILES: c1cccc[n]1[Mn]123(OC(=O)C)[O]=C(C)O[Mn]456[O]=C(C)O[Mn]78([O]5CCC[O]26)[O](CCC[O]47)[Mn]2(OC(=O)C)(OC(C)=[O]8)([n]4ccccc4)[O]=C(C)O[Mn]456[O]=C(C)O[Mn]78(OC(=O)C)([O]4CCC[O]25)[O]=C(C)O[Mn]24([O]67)[O]5CCC[O]6[Mn]79%10(OC(=O)C)[O]=C(C)O[Mn]%11([O]=C(O1)C)([O]3CCC[O]7%11)[O]9[Mn]56([O]=C(C)O%10)[O]2CCC[O]84.[Na+].O.O.O.O
• Title of publication: Inducing Single-Molecule Magnetism in a Family of Loop-of-Loops Aggregates: Heterometallic Mn40Na4 Clusters and the Homometallic Mn44 Analogue
• Authors of publication: Eleni E. Moushi; Christos Lampropoulos; Wolfgang Wernsdorfer; Vassilios Nastopoulos; George Christou; Anastasios J. Tasiopoulos
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 16146 - 16155
• a: 25.0996 ± 0.0005 Å
• b: 25.0996 ± 0.0005 Å
• c: 70.9292 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 44684.7 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No