Information card for entry 4116269

Structure parameters

• Formula: C40 H52 Fe4 N4 O12
• Calculated formula: C40 H36 Fe4 N4 O12
• SMILES: [Fe]1234(Oc5ccccc5C=[N]4CC[O]41[Fe]156([O]72[Fe]28([N](=Cc9c(O2)cccc9)CC7)([O]5([Fe]254(Oc4ccccc4C=[N]5CC[O]382)[OH]C)CC[N]6=Cc2c(O1)cccc2)[OH]C)[OH]C)[OH]C
• Title of publication: Superparamagnetic Behavior in an Alkoxo-Bridged Iron(II) Cube
• Authors of publication: Hiroki Oshio; Norihisa Hoshino; Tasuku Ito
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 12602 - 12603
• a: 13.3625 ± 0.0007 Å
• b: 13.7572 ± 0.0007 Å
• c: 14.2004 ± 0.0007 Å
• α: 66.538 ± 0.001°
• β: 74.973 ± 0.001°
• γ: 71.105 ± 0.001°
• Cell volume: 2239.9 ± 0.2 ų
• Cell temperature: 203 K
• Ambient diffraction temperature: 203 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: 0.0477
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No