Information card for entry 7113047

Structure parameters

• Formula: C80 H122 Mn6 N12 O32
• Calculated formula: C80 H122 Mn6 N12 O32
• SMILES: [N]12=C(N)c3c(O[Mn]41([O]1[Mn]56(Oc7ccccc7C(=[N]5O4)N)([OH]CC)[O]([N]4=C(N)c5c(cccc5)O[Mn]14(O2)[OH]CC)[Mn]124([N](=C(c5c(O2)cccc5)N)O[Mn]25([N](O[Mn]7([N]([O]64)=C(c4c(O7)cccc4)N)([O]12)[OH]CC)=C(N)c1c(O5)cccc1)([OH2])OC(=O)c1ccccc1)[OH]CC)(OC(=O)c1ccccc1)[OH2])cccc3.CCO.C(C)O.C(C)O.C(C)O.C(C)O.C(C)O.C(C)O.C(C)O
• Title of publication: A new family of oxime-based hexanuclear manganese(III) single molecule magnets with high anisotropy energy barriers.
• Authors of publication: Tomsa, Adrian-Raul; Martínez-Lillo, José; Li, Yanling; Chamoreau, Lise-Marie; Boubekeur, Kamal; Farias, Fernanda; Novak, Miguel A.; Cremades, Eduard; Ruiz, Eliseo; Proust, Anna; Verdaguer, Michel; Gouzerh, Pierre
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 28
• Pages of publication: 5106 - 5108
• a: 12.48 ± 0.0014 Å
• b: 14.004 ± 0.0015 Å
• c: 16.339 ± 0.0016 Å
• α: 81.632 ± 0.008°
• β: 69.687 ± 0.009°
• γ: 65.125 ± 0.008°
• Cell volume: 2429.5 ± 0.5 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 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: 0.1016
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No