Information card for entry 4110006

Structure parameters

• Formula: C100 H108 Mn6 N6 O24
• Calculated formula: C100 H108 Mn6 N6 O24
• SMILES: [O]12[Mn]34([N](=C(c5c(cccc5)O3)C)O[Mn]31([N](=C(c1c(O3)cccc1)C)[O]1[Mn]32(Oc2ccccc2C(=[N]3O4)C)([OH]CC)[O]2[Mn]341([N](=C(c1c(O4)cccc1)C)O[Mn]14([O]3[Mn]3([N]2=C(c2c(O3)cccc2)C)([OH]CC)O[N]1=C(c1c(cccc1)O4)C)OC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)[OH]CC)[OH]CC)OC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1.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: 22.6018 ± 0.0004 Å
• b: 15.0024 ± 0.0003 Å
• c: 29.9529 ± 0.0006 Å
• α: 90°
• β: 106.89 ± 0.001°
• γ: 90°
• Cell volume: 9718.4 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections included in the refinement: 0.0419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No