Information card for entry 7116023

Structure parameters

• Common name: Fe4L6-NO2-S
• Chemical name: Fe4-NO2(S)
• Formula: C90 H72 Fe4 N12 O24
• Calculated formula: C90 H72 Fe4 N12 O24
• SMILES: [Fe]123([O]4C[C@H](c5ccccc5)[N]5=Cc6c(ccc(c6)N(=O)=O)O[Fe]6745[N](=Cc4c(ccc(c4)N(=O)=O)O6)[C@@H](c4ccccc4)C[O]37)([O]3C[C@H](c4ccccc4)[N]4=Cc5c(ccc(c5)N(=O)=O)O[Fe]5634[N](=Cc3c(ccc(c3)N(=O)=O)O5)[C@@H](c3ccccc3)C[O]26)[O]2C[C@H](c3ccccc3)[N]3=Cc4c(ccc(c4)N(=O)=O)O[Fe]4523[N](=Cc2c(ccc(c2)N(=O)=O)O4)[C@@H](c2ccccc2)C[O]15
• Title of publication: The solvent effect in an axially symmetric FeIII4 single-molecule magnet
• Authors of publication: Yuan-Yuan Zhu; Ting-Ting Yin; Shang-Da Jiang; Anne-Laure Barra; Wolfgang Wernsdorfer; Petr Neugebauer; Raphael Marx; Maria Dorfel; Bing-Wu Wang; Zong-Quan Wu; Joris van Slageren; Song Gao
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 15090
• a: 29.778 ± 0.004 Å
• b: 29.778 ± 0.004 Å
• c: 13.885 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10663 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 155
• Hermann-Mauguin space group symbol: R 3 2 :H
• Hall space group symbol: R 3 2"
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1735
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No