Information card for entry 4112770

Structure parameters

• Chemical name: [Fe4(3,5-Cl2-sae)4(MeOH)4]
• Formula: C40 H44 Cl8 Fe4 N4 O12
• Calculated formula: C40 H44 Cl8 Fe4 N4 O12
• SMILES: O1c2c(Cl)cc(cc2C=[N]2[Fe]341([OH]C)[O]1(CC2)[Fe]256([N](=Cc7c(O2)c(cc(c7)Cl)Cl)CC[O]35[Fe]235(Oc7c(cc(cc7C=[N]2CC[O]43[Fe]231(Oc1c(cc(cc1C=[N]2CC[O]653)Cl)Cl)[OH]C)Cl)Cl)[OH]C)[OH]C)Cl
• Title of publication: Single-Molecule Magnets of Ferrous Cubes: Structurally Controlled Magnetic Anisotropy
• Authors of publication: Hiroki Oshio; Norihisa Hoshino; Tasuku Ito; Motohiro Nakano
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 8805 - 8812
• a: 16.5583 ± 0.0009 Å
• b: 16.5583 ± 0.0009 Å
• c: 18.7408 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5138.3 ± 0.6 ų
• Cell temperature: 203 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 0.845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No