Information card for entry 4307886

Structure parameters

• Formula: C20 H16 F6 Fe N6 O6 S2
• Calculated formula: C20 H16 F6 Fe N6 O6 S2
• SMILES: [Fe]123([n]4n(ccc4)Cc4[n]1c(ccc4)c1[n]3c(Cn3[n]2ccc3)ccc1)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Title of publication: Remarkable Steric Effects and Influence of Monodentate Axial Ligands L on the Spin-Crossover Properties of trans-[FeII(N4ligand)L] Complexes
• Authors of publication: José Sánchez Costa; Kristian Lappalainen; Graham de Ruiter; Manuel Quesada; Jinkui Tang; Ilpo Mutikainen; Urho Turpeinen; C. Matthias Grunert; Philipp Gütlich; Hanane Zhor Lazar; Jean-François Létard; Patrick Gamez; Jan Reedijk
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 4079 - 4089
• a: 12.495 ± 0.002 Å
• b: 14.37 ± 0.003 Å
• c: 13.809 ± 0.002 Å
• α: 90°
• β: 92.58 ± 0.02°
• γ: 90°
• Cell volume: 2476.9 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.186
• Weighted residual factors for all reflections included in the refinement: 0.205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No