Information card for entry 4001585

Structure parameters

• Formula: C19 H23 Fe N7 S2
• Calculated formula: C19 H23 Fe N7 S2
• SMILES: S=C=N[Fe]123(N=C=S)[N](=Cc4[n]3c[nH]c4C)CC(C[N]1=C(c1n2cccc1)C)(C)C
• 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: 7.986 ± 0.0012 Å
• b: 9.341 ± 0.0017 Å
• c: 14.956 ± 0.003 Å
• α: 87 ± 0.006°
• β: 79.037 ± 0.012°
• γ: 85.846 ± 0.011°
• Cell volume: 1091.6 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0974
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No