Information card for entry 4001583

Structure parameters

• Formula: C19 H23 Fe N7 S2
• Calculated formula: C19 H23 Fe N7 S2
• SMILES: [Fe]123([n]4c[nH]c(C)c4C=[N]1CC(C)(C)C[N]2=C(C)c1[n]3cccc1)(N=C=S)N=C=S
• Title of publication: FeIIBi-Stable Materials Based on Dissymmetrical Ligands: N4Schiff Bases Including 2-Pyridyl and 5-Methylimidazol-4-yl Rings Yield Various FeIISpin-Crossover Phenomena around 300 K
• Authors of publication: Bréfuel, Nicolas; Shova, Sergiu; Lipkowski, Janusz; Tuchagues, Jean-Pierre
• Journal of publication: Chemistry of Materials
• Year of publication: 2006
• Journal volume: 18
• Journal issue: 23
• Pages of publication: 5467
• a: 7.912 ± 0.0011 Å
• b: 9.215 ± 0.0015 Å
• c: 14.86 ± 0.002 Å
• α: 86.59 ± 0.006°
• β: 78.66 ± 0.01°
• γ: 86.46 ± 0.011°
• Cell volume: 1059 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0904
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No