Information card for entry 7105749

Structure parameters

• Formula: C102 H188 Mn17 N19 Na O51
• Calculated formula: C88 H163 Mn17 N13.5 Na O51
• SMILES: C1C[O]2[Mn]345[O]6[Mn]789%10[O][Na]%11%12%13[O]=C(O[Mn]%146(OC(=[O]4)C(C)(C)C)[O]4%11[Mn]6%11%152[N]1(CC4)CC[O]%15[Mn]12([O]4[Mn]%15%16%17([O]86)[O]%10[Mn]68%10[N]%18%19CCO[Mn]%20%21%22([O]%17[Mn]%17([O]%15([Mn]4(N=N#N)(O%11)OC(=[O]2)C(C)(C)C)[Mn]2([O]9[Mn]4([O]3[Mn]([O]3[Mn]9%11[O]7[Mn]7%15([O]6[Mn]([O]=C(O7)C(C)(C)C)([O]%21C(=[O]%13%16)C(C)(C)C)(OC(=[O]%15)C(C)(C)C)OC(=[O]%20)C(C)(C)C)[O]%11CCN(CC3)CC[O]%149)([O]=C(C(C)(C)C)O5)([O]=C(C(C)(C)C)O4)N=N#N)([O]8CC%19)OC(=[O]2)C(C)(C)C)([O]=C(C(C)(C)C)O%17)[O]=CN(C)C)([O]%10CC%18)OC(=[O]%22)C(C)(C)C)[O]2CCN(CC[O]1[Mn]2N=N#N)CCO)[O]=C(C(C)(C)C)O%12)C(C)(C)C
• Title of publication: Structural aesthetics in molecular 3d-metal cluster chemistry: mixed-valence Mn17, Mn18 and {Mn62}n complexes from the use of triethanolamine
• Authors of publication: Theocharis Stamatatos; Dolos Foguet-Albiol; Wolfgang Wernsdorfer; Khalil Abboud; George Christou
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 274
• a: 17.463 ± 0.003 Å
• b: 18.144 ± 0.003 Å
• c: 46.054 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14592 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1429
• Residual factor for significantly intense reflections: 0.0972
• Weighted residual factors for significantly intense reflections: 0.2053
• Weighted residual factors for all reflections included in the refinement: 0.2245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No