Information card for entry 7116022

Structure parameters

• Chemical name: Fe4-NO2(R)
• Formula: C90 H72 Fe4 N12 O24
• Calculated formula: C90 H72 Fe4 N12 O24
• SMILES: c12ccc(cc1C=[N]1[C@H](c3ccccc3)C[O]3[Fe]45([O]6C[C@@H](c7ccccc7)[N]7=Cc8c(ccc(c8)N(=O)=O)O[Fe]8967[N](=Cc6c(ccc(c6)N(=O)=O)O8)[C@H](c6ccccc6)C[O]49)([O]4C[C@@H](c6ccccc6)[N]6=Cc7c(ccc(c7)N(=O)=O)O[Fe]7846[N](=Cc4c(ccc(c4)N(=O)=O)O7)[C@H](c4ccccc4)C[O]58)[O]4[Fe]513(O2)[N](=Cc1c(ccc(c1)N(=O)=O)O5)[C@H](c1ccccc1)C4)N(=O)=O
• 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: 29.7005 ± 0.0017 Å
• b: 29.7005 ± 0.0017 Å
• c: 13.7937 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10537.5 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0485
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No