Information card for entry 4308798

Structure parameters

• Formula: C98 H187 Mn12 N11 O44
• Calculated formula: C96 H184 Mn12 N10 O44
• SMILES: C1(C)=[O][Mn]2345[O]6CC[N]7(CC[O]8[Mn]967(O1)[O]2C(=[O][Mn]12678[N](CC[O]91)(CC[O]2[Mn]1289[N](CC[O]72)(CCCC)CC[O]9[Mn]27([O]1C(=[O]6)C)([O]=C(C)O8)[O]=C(C)[O]1[Mn]689([O]=C(C)O[Mn]%10%11%12%13[N](CC[O]6%10)(CC[O]%11[Mn]6%10%11%14([N](CC[O]%136)(CC[O]%10[Mn]6%10%13%15[N](CC[O]%14%10)(CC[O]%13[Mn]%10%13([O]6C(=[O]%11)C)([O]=C(C)O%15)[O]=C(C)[O]3[Mn]36([N](CC[O]%103)(CC[O]46)CCCC)([O]=C(C)O5)OC(C)=[O]%13)CCCC)CCCC)[O]=C([O]8%12)C)CCCC)[O]3CC[N]4(CC[O]7[Mn]134([O]=C(C)O9)OC(C)=[O]2)CCCC)CCCC)C)CCCC.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: 26.0196 ± 0.0017 Å
• b: 20.6862 ± 0.0014 Å
• c: 24.1927 ± 0.0016 Å
• α: 90°
• β: 91.064 ± 0.001°
• γ: 90°
• Cell volume: 13019.4 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No