Information card for entry 4122230

Structure parameters

• Chemical name: [Fe4(5-Br-sap)4(MeOH)4]
• Formula: C44 H56 Br4 Fe4 N4 O12
• Calculated formula: C44 H52 Br4 Fe4 N4 O12
• SMILES: c1c2O[Fe]345([O]6(CCC[N]3=Cc2cc(c1)Br)[Fe]123([N](=Cc7c(ccc(c7)Br)O1)CCC[O]42[Fe]124([N](=Cc7c(ccc(c7)Br)O1)CCC[O]54[Fe]146([N](=Cc5c(ccc(c5)Br)O1)CCC[O]324)OC)OC)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: 17.0854 ± 0.0018 Å
• b: 17.0854 ± 0.0018 Å
• c: 18.391 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5368.5 ± 1 ų
• Cell temperature: 203.15 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: 0.0754
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1671
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No