Information card for entry 4001588

Structure parameters

• Formula: C19 H22 Br Fe N7 S2
• Calculated formula: C19 H22 Br Fe N7 S2
• SMILES: [Fe]123([n]4c(C(=[N]3CC(C[N]2=Cc2[n]1c[nH]c2C)(C)C)C)cccc4Br)(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: 7.8118 ± 0.0005 Å
• b: 10.217 ± 0.0006 Å
• c: 14.3138 ± 0.0009 Å
• α: 90.998 ± 0.005°
• β: 95.67 ± 0.005°
• γ: 97.677 ± 0.005°
• Cell volume: 1126.11 ± 0.12 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No