Information card for entry 4323029

Structure parameters

• Formula: C108 H110 Mn12 O48
• Calculated formula: C109 Mn12 O48
• SMILES: [Mn]12345[O]6[Mn]789%10[O]1[Mn]1%11%12%13[O]7[Mn]7%14([O]=C(Cc%15ccccc%15)O[Mn]%15%16%17%18[O]7[Mn]76%19([O]1[Mn]1([O]%11[Mn]%11([O]8[Mn]8%20([O]9[Mn]9([O]2[Mn]2%21([O]3[Mn]([O]%14%15)([O]=C(O%17)Cc3ccccc3)(OC(=[O]%18)Cc3ccccc3)([O]=C(O2)Cc2ccccc2)OC(Cc2ccccc2)=[O]%21)([O]=C(O4)Cc2ccccc2)OC(Cc2ccccc2)=[O]9)([OH2])([O]=CO8)[O]=C(O%20)Cc2ccccc2)([O]=C(O%11)C)OC(=[O]%10)Cc2ccccc2)([OH2])([OH2])[O]=C(O1)C)([O]=C(O%12)Cc2ccccc2)(OC(=[O]7)Cc1ccccc1)[O]=C(O%19)Cc1ccccc1)([OH2])[O]=C(O%16)Cc1ccccc1)[O]5%13
• Title of publication: Isomeric Forms of [Mn12O12(O2CR)16(H2O)4] Single-Molecule Magnets
• Authors of publication: Ziming Sun; Daniel Ruiz; Evan Rumberger; Christopher D. Incarvito; Kirsten Folting; Arnold L. Rheingold; George Christou; David N. Hendrickson
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 4758 - 4759
• a: 18.1342 ± 0.0004 Å
• b: 20.6379 ± 0.0004 Å
• c: 20.9134 ± 0.0004 Å
• α: 65.545 ± 0.002°
• β: 69.088 ± 0.002°
• γ: 80.623 ± 0.002°
• Cell volume: 6654.3 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1661
• Residual factor for significantly intense reflections: 0.1038
• Weighted residual factors for significantly intense reflections: 0.2895
• Weighted residual factors for all reflections included in the refinement: 0.328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.458
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No