Information card for entry 4110008

Structure parameters

• Formula: C88 H90 Mn6 N6 O24
• Calculated formula: C88 H90 Mn6 N6 O24
• SMILES: O1c2ccccc2C(CC)=[N]2[Mn]341([OH]CC)[O]1[Mn]567([O](c8ccccc8C(=[N]5O[Mn]51(Oc1ccccc1C(CC)=[N]5O3)[OH]CC)CC)[Mn]135(Oc8ccccc8C(CC)=[N]1[O]7[Mn]17([O]26)([O]4c2ccccc2C(CC)=[N]1O[Mn]1(Oc2ccccc2C(CC)=[N]1O5)([OH]CC)[O]37)OC(=O)c1ccccc1Oc1ccccc1)OCC)OC(=O)c1c(cccc1)Oc1ccccc1
• 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: 21.074 ± 0.01 Å
• b: 13.495 ± 0.006 Å
• c: 32.383 ± 0.018 Å
• α: 90°
• β: 106.722 ± 0.007°
• γ: 90°
• Cell volume: 8820 ± 8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1188
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No