Information card for entry 4110011

Structure parameters

• Formula: C40 H52 Mn3 N3 O13
• Calculated formula: C40 H52 Mn3 N3 O13
• SMILES: [O]12[Mn]34([N](=C(CC)c5c(cccc5)O4)O[Mn]41(Oc1c(C(=[N]4O[Mn]42(Oc2c(C(=[N]4O3)CC)cccc2)[OH]CC)CC)cccc1)([OH]CC)[OH2])OC(=O)c1ccccc1.C(O)C
• 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: 12.4947 ± 0.0009 Å
• b: 13.2846 ± 0.0009 Å
• c: 14.5047 ± 0.0011 Å
• α: 71.488 ± 0.004°
• β: 82.305 ± 0.004°
• γ: 68.687 ± 0.004°
• Cell volume: 2126.4 ± 0.3 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: 0.0589
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for all reflections: 0.1033
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No