Information card for entry 7001212

Structure parameters

• Formula: C72 H68 Mn6 N14 O20
• Calculated formula: C60 H50 Mn6 N8 O20
• SMILES: [O]12[Mn]345O[N]6=Cc7c(O[Mn]26([N]#CC)(O[N]2[Mn]61([O]([Mn]189%10[O]%11[Mn]%12(Oc%13ccccc%13C=[N]%12[O]68)(O[N]6[Mn]%11(O[N]1=Cc1c(cccc1)O9)(Oc1ccccc1C=6)[OH2])[O]=C(c1ccccc1)O%10)[N]5=Cc1c(cccc1)O4)([O]=C(c1ccccc1)O3)Oc1ccccc1C=2)[OH2])cccc7.C(#N)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: 12.188 ± 0.0003 Å
• b: 12.2015 ± 0.0003 Å
• c: 13.3261 ± 0.0003 Å
• α: 101.143 ± 0.001°
• β: 96.929 ± 0.001°
• γ: 106.861 ± 0.001°
• Cell volume: 1827.56 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for all reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No