Information card for entry 4112769

Structure parameters

• Chemical name: [Fe4(5-Br-sae)4(MeOH)4]
• Formula: C42 H56 Br4 Fe4 N4 O14
• Calculated formula: C41 H44 Br4 Fe4 N4 O13
• SMILES: [Fe]1234(Oc5ccc(Br)cc5C=[N]4CC[O]41[Fe]156([O]72[Fe]28(Oc9ccc(Br)cc9C=[N]8CC7)([OH]C)[O]5([Fe]574(Oc4ccc(Br)cc4C=[N]7CC[O]325)OC)CC[N]6=Cc2c(O1)ccc(Br)c2)OC)OC.CO
• 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: 14.609 ± 0.003 Å
• b: 16.08 ± 0.003 Å
• c: 21.98 ± 0.004 Å
• α: 80.253 ± 0.006°
• β: 87.931 ± 0.007°
• γ: 86.608 ± 0.007°
• Cell volume: 5078.1 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1413
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 0.785
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No