Information card for entry 4327561

Structure parameters

• Formula: C128 H112 Mn12 O51
• Calculated formula: C128 H112 Mn12 O51
• SMILES: [Mn]123456789[Mn]%10%11%12%13%14%15%16%17[Mn]%18%19%20%21%22%231([Mn]1%24%252%10([Mn]2%10%26%27([O]1[Mn]1%28([O]%22[Mn]%22%18([O]%21[Mn]%18%21([O]7[Mn]73([O]8[Mn]38([O]%16[Mn]%16%11([O]%15[Mn]([O]%242)([O]=C(O%27)c2ccc(cc2)C)(OC(=[O]%16)c2ccc(cc2)C)([OH2])[OH2])([O]=C(O%17)c2ccc(cc2)C)(OC(=[O]3)c2ccc(cc2)C)[O]=C(O8)c2ccc(cc2)C)([O]=C(O7)c2ccc(cc2)C)[OH2])([O]=C(O%18)c2ccc(cc2)C)(OC(=[O]%21)c2ccc(cc2)C)[O]=C(O9)c2ccc(cc2)C)([O]=C(O%22)c2ccc(cc2)C)[OH2])([O]=C(O%23)c2ccc(cc2)C)(OC(=[O]1)c1ccc(cc1)C)[O]=C(O%28)c1ccc(cc1)C)([O]=C(O%10)c1ccc(cc1)C)OC(=[O]%26)c1ccc(cc1)C)[O]=C(O%25)c1ccc(cc1)C)([O]5%19)([O]6%13)[O]%14%20)[O]4%12.O.O.O
• Title of publication: Single-Molecule Magnets: Jahn-Teller Isomerism and the Origin of Two Magnetization Relaxation Processes in Mn12 Complexes
• Authors of publication: Sheila M. J. Aubin; Ziming Sun; Hilary J. Eppley; Evan M. Rumberger; Ilia A. Guzei; Kirsten Folting; Peter K. Gantzel; Arnold L. Rheingold; George Christou; David N. Hendrickson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2127 - 2146
• a: 29.2794 ± 0.0004 Å
• b: 32.3271 ± 0.0004 Å
• c: 29.8738 ± 0.0006 Å
• α: 90°
• β: 99.265 ± 0.001°
• γ: 90°
• Cell volume: 27907.2 ± 0.8 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1958
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for all reflections: 0.286
• Weighted residual factors for significantly intense reflections: 0.2158
• Goodness-of-fit parameter for all reflections: 1.085
• Goodness-of-fit parameter for significantly intense reflections: 1.262
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No