Information card for entry 4309545

Structure parameters

• Formula: C134 H134 Cl12 Mn12 N O47
• Calculated formula: C128 H122 Mn12 N O47
• SMILES: [Mn]123[O]=C(O[Mn]45(O[Mn]678(O[Mn]9%10(O[Mn]%11(O6)O[Mn]([O]=C(O%11)c6ccccc6)(OC(=[O][Mn]OC(=[O][Mn]6%11%12O[Mn]%13(O[Mn]%14(O7)(O8)(O4)O[Mn]4([O]=C(O%14)c7ccccc7)(OC(=[O]5)c5ccccc5)[O]=C(O[Mn](O%13)([O]=C(O6)c5ccccc5)(OC(=[O]%11)c5ccccc5)[O]=C(O4)c4ccccc4)c4ccccc4)OC(=[O]%12)c4ccccc4)c4ccccc4)c4ccccc4)(OC(=[O]%10)c4ccccc4)[O]=C(O9)c4ccccc4)[O]=C(O2)c2ccccc2)[O]=C(O3)c2ccccc2)[O]=C(O1)c1ccccc1)c1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.O.O.O
• Title of publication: [Mn12O12(OMe)2(O2CPh)16(H2O)2]2- Single-Molecule Magnets and Other Manganese Compounds from a Reductive Aggregation Procedure
• Authors of publication: Anastasios J. Tasiopoulos; Wolfgang Wernsdorfer; Khalil A. Abboud; George Christou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 6324 - 6338
• a: 20.4122 ± 0.0012 Å
• b: 21.4515 ± 0.0013 Å
• c: 35.657 ± 0.002 Å
• α: 90°
• β: 94.933 ± 0.002°
• γ: 90°
• Cell volume: 15555.4 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1197
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No