Information card for entry 7007074

Structure parameters

• Formula: C184 H198 Mn12 N12 O42
• Calculated formula: C172 H168 Mn12 N6 O42
• SMILES: C1[O]23[Mn]45678[O]9CC%10(C[O]%11%12[Mn]%13%14%15%16%17[O]%18%19CC%20(C[O]%21[Mn]%22%23%248%15%18([O]8%15CC%18(C[O]%25%26[Mn]2%248([O]7%23)([O]=C(C(c2ccccc2)c2ccccc2)O[Mn]273%15[O]=C(C(c3ccccc3)c3ccccc3)[O]2[Mn]23%21[O]=C(O[Mn]8%11([O]2[Mn]9%12([O]=C(C(c2ccccc2)c2ccccc2)O7)OC(C(c2ccccc2)c2ccccc2)=[O]8)([OH2])[O]%173C%20)C(c2ccccc2)c2ccccc2)[O]23CC1(CO)C[O]4[Mn]142[O]=C(O[Mn]2%253([O]1[Mn]%26([O]%22C%18)([O]=C(C(c1ccccc1)c1ccccc1)O2)OC(C(c1ccccc1)c1ccccc1)=[O][Mn]1%19([O]5%13C%10)(OC(C(c2ccccc2)c2ccccc2)=[O]%16)[O]=C(C(c2ccccc2)c2ccccc2)[O]41)[OH2])C(c1ccccc1)c1ccccc1)CO)[O]6%14)CO)CO.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC
• Title of publication: New Mn12 single-molecule magnets from edge-sharing bioctahedra.
• Authors of publication: Murugesu, Muralee; Wernsdorfer, Wolfgang; Abboud, Khalil A.; Brechin, Euan K.; Christou, George
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 19
• Pages of publication: 2285 - 2287
• a: 20.5435 ± 0.0015 Å
• b: 18.8989 ± 0.0014 Å
• c: 25.3111 ± 0.0019 Å
• α: 90°
• β: 111.18 ± 0.002°
• γ: 90°
• Cell volume: 9163.2 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.142
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.177
• Weighted residual factors for all reflections included in the refinement: 0.1969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No