Information card for entry 4103513

Structure parameters

• Formula: C226 H360 Cl20 Mn40 N8 Na4 O160
• Calculated formula: C226 H360 Cl20 Mn40 N8 Na4 O160
• SMILES: c1cccc[n]1[Mn]123(OC(=O)C)[O]=C(C)O[Mn]456[O]7[Mn]8([O]5CCC[O]24)(OC(=[O]6)C)[O](CCC7)[Mn]2(OC(=O)C)(OC(=[O]8)C)([n]4ccccc4)[O]4[Mn]56(OC(=[O]2)C)[O]2[Mn]789[O]=C(C)O[Mn]2([O]5CCC4)(OC(=O)C)(OC(=[O]6)C)[O]7CCC[O]8[Mn]245[O]=C(C)[O]6[Mn]78([O]2CCC[O]94)(OC(C)=O)[O]=C(C)O[Mn]6([O]=C(C)O1)([O]7CCC[O]3)[O]58.[Na+].C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• 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: 25.8279 ± 0.0004 Å
• b: 25.8279 ± 0.0004 Å
• c: 33.8254 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22564.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.1591
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No