Information card for entry 4308796

Structure parameters

• Formula: C72 H136 Mn12 N10 O44
• Calculated formula: C72 H136 Mn12 N10 O44
• SMILES: CC1[O]2[Mn]3456[O]=C(C)O[Mn]7892[N](CC[O]37)(CC[O]8[Mn]2378([N](CC[O]92)(CC[O]3[Mn]239[N](CC[O]83)(CC[O]9[Mn]38([O]2C(=[O]7)C)([O]=C(C)O%10)[O]2C(C)=[O][Mn]79([O]=C(C)O[Mn]%11%12%13%14[N](CC[O]7%11)(CC[O]%12[Mn]7%11%12%15([N](CC[O]%147)(CC[O]%11[Mn]7%11%14%16[N](CC[O]%15%11)(CC[O]%14[Mn]%11%14([O]7C(=[O]%12)C)([O]=C(C)O%16)[O](C(C)=[O]4)[Mn]47([N](CC[O]%114)(CC[O]57)C)([O]=C(C)O6)[O]=C(C)O%14)C)C)[O]=C(C)[O]9%13)C)[O]4CC[N]5(CC[O]3[Mn]245([O]=C(C)O%10)[O]=C(C)O8)C)C)C)[O]=1)C.C(#N)C.C(#N)C
• Title of publication: Wheel-Shaped [Mn12] Single-Molecule Magnets
• Authors of publication: Evan M. Rumberger; Sonali J. Shah; Christopher C. Beedle; Lev N. Zakharov; Arnold L. Rheingold; David N. Hendrickson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 2742 - 2752
• a: 13.1038 ± 0.0017 Å
• b: 13.2726 ± 0.0018 Å
• c: 17.265 ± 0.002 Å
• α: 107.29 ± 0.002°
• β: 109.195 ± 0.002°
• γ: 99.309 ± 0.002°
• Cell volume: 2593.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No