Information card for entry 4110102

Structure parameters

• Formula: C121 H126 Fe9 N13 O38
• Calculated formula: C103.408 H99.408 Fe9 N4 O38
• SMILES: [Fe]1234(OC(=O)c5ccccc5)OC(=[O][Fe]5678[OH]2[Fe]29%10(OC(=[O]6)c6ccccc6)[OH]7[Fe]67([O]2[Fe]2%11([O]1[Fe]1%12%13([O]6[Fe]6([O]35)([O]=C(O8)c3ccccc3)([O]%12[Fe]35([NH](CC[O]45)CC[NH]3CCO)(OC(=[O]6)c3ccccc3)[O]=C(O%13)c3ccccc3)OC(=O)c3ccccc3)OC(=[O][Fe]34([NH](CC[O]74)CC[NH]3CCO)(OC(=[O]2)c2ccccc2)[O]%111)c1ccccc1)(OC(=[O]9)c1ccccc1)OC(=O)c1ccccc1)([O]=C(O%10)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1
• Title of publication: Exchange-Biased Dimers of Single-Molecule Magnets in OFF and ON States
• Authors of publication: Rashmi Bagai; Wolfgang Wernsdorfer; Khalil A. Abboud; George Christou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12918 - 12919
• a: 17.0412 ± 0.0015 Å
• b: 19.8622 ± 0.0016 Å
• c: 19.9519 ± 0.0017 Å
• α: 89.227 ± 0.002°
• β: 77.146 ± 0.002°
• γ: 77.433 ± 0.002°
• Cell volume: 6421.9 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1366
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1828
• Weighted residual factors for all reflections included in the refinement: 0.2063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No