Information card for entry 4121142

Structure parameters

• Formula: C72 H64 F6 Fe2 N14 O6 S2
• Calculated formula: C72 H64 F6 Fe2 N14 O6 S2
• SMILES: c12c(N(c3ccccc3)[Fe]345(N1c1ccccc1)[n]1ccccc1C[N]3(Cc1[n]4cccc1)Cc1[n]5cccc1)cc1c(c2)N(c2ccccc2)[Fe]234(N1c1ccccc1)[n]1ccccc1C[N]2(Cc1[n]3cccc1)Cc1[n]4cccc1.N#CC.O=S(=O)([O-])C(F)(F)F.FC(F)(F)S(=O)(=O)[O-].N#CC
• Title of publication: An Azophenine Radical-Bridged Fe2 Single-Molecule Magnet with Record Magnetic Exchange Coupling
• Authors of publication: Ie-Rang Jeon; Jesse G. Park; Dianne J. Xiao; T. David Harris
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 16845 - 16848
• a: 8.6045 ± 0.0011 Å
• b: 13.6252 ± 0.0016 Å
• c: 15.015 ± 0.0018 Å
• α: 92.025 ± 0.005°
• β: 95.163 ± 0.006°
• γ: 98.994 ± 0.006°
• Cell volume: 1729.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 0.805
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No