Information card for entry 4114502

Structure parameters

• Formula: C24 H52 Ce Mn8 N0 O40
• Calculated formula: C24 H36 Ce Mn8 O40
• SMILES: C1(C)=[O][Mn]234([O]5[Ce]6789%10%11[O]3[Mn]3%12%13([O]7[Mn]7%14([O]3C(C)=[O][Mn]3%15([O]6[Mn]6%16([O]3C(C)=[O][Mn]3%17([O]8[Mn]8%18([O]3C(=[O][Mn]5([O]2C(C)=[O]%12)(O1)([O]%118)[O]=C(C)O%18)C)([OH2])[O]=C(C)O%17)([O]96)[O]=C(C)O%16)([OH2])[O]=C(C)O%15)([O]%107)[O]=C(C)O%14)([OH2])[O]=C(C)O%13)[O]=C(O4)C)[OH2].O.O.O.O
• Title of publication: Template Synthesis and Single-Molecule Magnetism Properties of a Complex with Spin S=16 and a [Mn8O8]8+ Saddle-Like Core
• Authors of publication: Anastasios J. Tasiopoulos; Wolfgang Wernsdorfer; Brian Moulton; Michael J. Zaworotko; George Christou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 15274 - 15275
• a: 23.947 ± 0.006 Å
• b: 23.947 ± 0.006 Å
• c: 9.953 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5708 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1496
• Residual factor for significantly intense reflections: 0.0899
• Weighted residual factors for significantly intense reflections: 0.2163
• Weighted residual factors for all reflections included in the refinement: 0.245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No