Information card for entry 4110009

Structure parameters

• Formula: C46 H56 Mn3 N3 O14
• Calculated formula: C46 H56 Mn3 N3 O14
• SMILES: c1cc2C(CC)=[N]3[Mn]4([O]5[Mn]6(Oc7ccccc7C(=[N]6O[Mn]65(Oc5ccccc5C(=[N]6O4)CC)[OH]CC)CC)(O3)([OH]CC)[OH2])(Oc2cc1)OC(=O)c1ccc(cc1)Oc1ccccc1.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: 12.5755 ± 0.0005 Å
• b: 13.1557 ± 0.0005 Å
• c: 15.3021 ± 0.0006 Å
• α: 90.254 ± 0.002°
• β: 92.248 ± 0.002°
• γ: 108.341 ± 0.002°
• Cell volume: 2400.74 ± 0.16 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: 0.0397
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for all reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9677
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No