Information card for entry 7001214

Structure parameters

• Formula: C70 H96 Mn6 N6 O24
• Calculated formula: C70 H96 Mn6 N6 O24
• SMILES: c12ccccc2C(CC)=[N]2[Mn]3(O1)(O[N]1[Mn]4([OH]C)([O]3[Mn]3(Oc5ccccc5C(=[N]3O4)CC)([OH]C)(O2)[OH]C)Oc2c(C=1CC)cccc2)OC(=O)C(C)(C)C
• Title of publication: Attempting to understand (and control) the relationship between structure and magnetism in an extended family of Mn6 single-molecule magnets
• Authors of publication: Inglis, Ross; Jones, Leigh F.; Milios, Constantinos J.; Datta, Saiti; Collins, Anna; Parsons, Simon; Wernsdorfer, Wolfgang; Hill, Stephen; Perlepes, Spyros P.; Piligkos, Stergios; Brechin, Euan K.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 18
• Pages of publication: 3403 - 3412
• a: 13.521 ± 0.002 Å
• b: 13.688 ± 0.0019 Å
• c: 13.814 ± 0.002 Å
• α: 112.975 ± 0.009°
• β: 95.825 ± 0.009°
• γ: 118.889 ± 0.007°
• Cell volume: 1922.9 ± 0.6 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: 0.0828
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections: 0.1886
• Weighted residual factors for significantly intense reflections: 0.18
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0423
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No