Information card for entry 4308799

Structure parameters

• Formula: C92 H178 Mn12 N8 O44
• Calculated formula: C92 H178 Mn12 N8 O44
• SMILES: C1(C)=[O][Mn]2345[O]6CC[N]7(CC[O]8[Mn]967(O1)[O]2C(=[O][Mn]12678[O]9CC[N]7(CC[O]1[Mn]1789[N](CC[O]67)(CC[O]8[Mn]67([O]1C(=[O]2)C)([O]=C(C)[O]1[Mn]28%10([O]6CC[N]%10(CC[O]2[Mn]261([O]=C(C)O8)[O]=C(C)O[Mn]18%10%11[N](CC[O]21)(CC[O]8[Mn]128%12([N](CC[O]%111)(CC[O]2[Mn]12%11%13[N](CC[O]%122)(CC[O]%11[Mn]2%11([O]1C(=[O]8)C)([O]=C(C)O%13)[O]=C(C)[O]3[Mn]13([N](CC[O]21)(CC[O]43)CCCC)([O]=C(C)O5)OC(C)=[O]%11)CCCC)CCCC)[O]=C([O]6%10)C)CCCC)CCCC)[O]=C(O7)C)[O]=C(O9)C)CCCC)CCCC)C)CCCC
• 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: 14.5942 ± 0.0013 Å
• b: 15.7162 ± 0.0014 Å
• c: 16.5559 ± 0.0015 Å
• α: 117.582 ± 0.001°
• β: 96.44 ± 0.001°
• γ: 108.629 ± 0.001°
• Cell volume: 3032.7 ± 0.5 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: 0.0823
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No