Information card for entry 4309541

Structure parameters

• Formula: C150 H174 Cl8 Mn12 N2 O50
• Calculated formula: C146 H158 Mn12 N2 O50
• SMILES: C1(c2ccccc2)=[O][Mn]234([OH2])OC(=[O][Mn]567(O1)[O]2[Mn]1289[O]5[Mn]5%10([O]=C(O6)c6ccccc6)(OC(c6ccccc6)=[O]7)[O]=C(c6ccccc6)O[Mn]67%11([O]%10[Mn]%10%12([O]2[Mn]2%13%14([O]%15[Mn]%16([OH2])([O]=C(c%17ccccc%17)O[Mn]%17%18%15([O]=C(O%16)c%15ccccc%15)[O]2[Mn]2%15([O]=C(O%17)c%16ccccc%16)(OC(c%16ccccc%16)=[O]%18)[O]=C(c%16ccccc%16)O[Mn]%16%17([O]3[Mn]([O]1%13)([O]2%16)(O%14)([O]=C(c1ccccc1)O%17)[O]8C)([O]=C(c1ccccc1)O%15)OC(c1ccccc1)=[O]4)([O]7%10)[O]=C(O%11)c1ccccc1)[O]%12C)(O9)[O]=C(c1ccccc1)O6)[O]=C(c1ccccc1)O5)c1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.O.[N+](CCCC)(CCCC)(CCCC)CCCC.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: 25.4765 ± 0.0014 Å
• b: 20.933 ± 0.0011 Å
• c: 31.2061 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16642.2 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1254
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.1819
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No