Information card for entry 4304980

Structure parameters

• Formula: C148 H194 Ce Mn8 N2 O64
• Calculated formula: C96 H82 Ce Mn8 N2 O36
• SMILES: C1(c2ccccc2)=[O][Mn]234([N]#CC)[O]5[Ce]6789%10%11[O]2[Mn]2([O]=C(c%12ccccc%12)O3)([O]9[Mn]39([N]#CC)([O]6[Mn]6([O]=C(c%12ccccc%12)O9)([O]8[Mn]89([N]#CC)([O]%11[Mn]%11([O]%10[Mn]%10%12([N]#CC)([O]7[Mn]5(O1)([O]=C(c1ccccc1)O%10)OC(=[O]%12)c1ccccc1)[O]=C(c1ccccc1)O%11)([O]=C(c1ccccc1)O8)OC(=[O]9)c1ccccc1)[O]=C(c1ccccc1)O6)[O]=C(c1ccccc1)O3)[O]=C(c1ccccc1)O2)[O]=C(O4)c1ccccc1
• Title of publication: Single-Molecule Magnets: A Family of MnIII/CeIV Complexes with a [Mn8CeO8]12+ Core
• Authors of publication: Abhudaya Mishra; Anastasios J. Tasiopoulos; Wolfgang Wernsdorfer; Eleni E. Moushi; Brian Moulton; Michael J. Zaworotko; Khalil A. Abboud; George Christou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 4832 - 4843
• a: 22.5647 ± 0.0006 Å
• b: 22.5647 ± 0.0006 Å
• c: 26.3631 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13423.2 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 118
• Hermann-Mauguin space group symbol: P -4 n 2
• Hall space group symbol: P -4 -2n
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No