Information card for entry 4110015

Structure parameters

• Formula: C82 H108 Mn6 N6 O26
• Calculated formula: C82 H108 Mn6 N6 O26
• SMILES: c12c(cccc1)C(CC)=[N]1[Mn]34([O]5[Mn]6([N](=C(c7c(O6)cccc7)CC)O4)(O[N]4=C(c6c(cccc6)O[Mn]54(O1)([OH]CC)[OH2])CC)([OH]CC)[O]1c4ccccc4C(CC)=[N]4[Mn]51([O]1[Mn]6(Oc7ccccc7C(=[N]6O5)CC)([O]23)(O[N]2=C(c3c(cccc3)O[Mn]12(O4)([OH]CC)[OH2])CC)[OH]CC)OC(=O)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C.C(C)O.C(C)O
• Title of publication: Toward a Magnetostructural Correlation for a Family of Mn6SMMs
• Authors of publication: Constantinos J. Milios; Ross Inglis; Alina Vinslava; Rashmi Bagai; Wolfgang Wernsdorfer; Simon Parsons; Spyros P. Perlepes; George Christou; Euan K. Brechin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12505 - 12511
• a: 12.6159 ± 0.0003 Å
• b: 13.0159 ± 0.0002 Å
• c: 14.585 ± 0.0003 Å
• α: 105.679 ± 0.001°
• β: 92.625 ± 0.001°
• γ: 105.169 ± 0.001°
• Cell volume: 2207.95 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for all reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8861
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No