Information card for entry 4311251

Structure parameters

• Formula: C102 H192 Mn22 N4 O78
• Calculated formula: C102 H192 Mn22 N4 O78
• SMILES: CCC12C[O]3[Mn]4567[O](C1)[Mn]189%10[O](C2)[Mn]2%113([O]=C(C)O[Mn]3%12%13([O]%14CC%15(CC)C[O]%13[Mn]%13%16%17([O]3(C)[Mn]3%18%14([O]=C(C)O[Mn]%14%19%20([O]%21CC%22(CC)C[O]%23[Mn]([O]%14C%22)([O]=C(C)O1)(OC(C)=[O]8)([O]%19(C)[Mn]18%21%23OCC(CC)(CO1)CO8)[O]%10[Mn]([n]1cc[nH]c1)([O]%11%12)[O]%18%20)[O]=C(C)O3)[O]%13C%15)[O]=C(C)O[Mn]13([O]=C(C)O[Mn]8%10([O]%11CC%12(CC)C[O]8[Mn]8%13%14%15[O](C%12)[Mn]%12%18%11([O]=C(C)O[Mn]%11%19%20([O]%21CC%22(CC)C[O]%23[Mn]%24%25([O]%11C%22)([O]=C(C)O[Mn]%11%22%26([O]%27CC%28(CC)C[O]%29[Mn]([O]%11C%28)([O]=C(C)O8)(OC(C)=[O]%13)([O]%22(C)[Mn]8%11%27%29OCC(CC)(CO8)CO%11)[O]%15[Mn]([n]8cc[nH]c8)([O]%18%20)[O]%25%26)[O]=C(C)O%24)[O]%19(C)[Mn]8%11%21%23[O]=C(C)O[Mn]([O]4C)([O]5C)([O]=C(C)O7)([O]8C)[O]%11C)[O]=C(C)O%12)[O]%10%14C)([O]1C)[O]3C)([O]%16C)[O]%17C)[O]=C(C)O2)[O]69C.CO.CO
• Title of publication: Synthesis, Structure, and Magnetic Properties of a [Mn22] Wheel-like Single-Molecule Magnet
• Authors of publication: Muralee Murugesu; James Raftery; Wolfgang Wernsdorfer; George Christou; Euan K. Brechin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 4203 - 4209
• a: 25.229 ± 0.013 Å
• b: 20.655 ± 0.01 Å
• c: 33.56 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17488 ± 15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2461
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.2312
• Weighted residual factors for all reflections included in the refinement: 0.2747
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No