Information card for entry 4122229

Structure parameters

• Chemical name: [Fe4(3-MeO-sap)4(MeOH)4]2MeOH
• Formula: C50 H76 Fe4 N4 O18
• Calculated formula: C50 H75 Fe4 N4 O18
• SMILES: [Fe]1234(Oc5c(OC)cccc5C=[N]4CCC[O]41[Fe]156(Oc7c(OC)cccc7C=[N]6CCC[O]21[Fe]126([N](=Cc7c(O1)c(OC)ccc7)CCC[O]32[Fe]124([N](=Cc3c(O1)c(OC)ccc3)CCC[O]562)[OH]C)[OH]C)[OH]C)[OH]C.OC.OC
• Title of publication: Single-molecule magnets of ferrous cubes: structurally controlled magnetic anisotropy.
• Authors of publication: Oshio, Hiroki; Hoshino, Norihisa; Ito, Tasuku; Nakano, Motohiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Journal issue: 28
• Pages of publication: 8805 - 8812
• a: 14.8579 ± 0.0018 Å
• b: 15.053 ± 0.002 Å
• c: 16.847 ± 0.002 Å
• α: 68.683 ± 0.003°
• β: 71.203 ± 0.003°
• γ: 69.484 ± 0.004°
• Cell volume: 3204.5 ± 0.7 ų
• Cell temperature: 203.15 K
• Ambient diffraction temperature: 203.15 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: 0.1239
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.253
• Weighted residual factors for all reflections included in the refinement: 0.2797
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No