Information card for entry 7001211

Structure parameters

• Formula: C72 H84 Mn6 N6 O28
• Calculated formula: C72 H84 Mn6 N6 O28
• SMILES: c12ccccc1C=[N]1[Mn]34([O]5[Mn]6([N](O[Mn]75([OH2])(N(Cc5c(cccc5)O7)O4)[OH]CC)=Cc4c(cccc4)O6)(O1)[O]=C(CCC(=O)c1ccc(cc1)C)O3)O2.C(C)O.O
• 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: 11.9177 ± 0.0003 Å
• b: 12.7405 ± 0.0003 Å
• c: 13.5095 ± 0.0003 Å
• α: 80.875 ± 0.001°
• β: 77.238 ± 0.001°
• γ: 80.941 ± 0.001°
• Cell volume: 1959.23 ± 0.08 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: 0.0602
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections: 0.1068
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9321
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No