Information card for entry 4335700

Structure parameters

• Formula: C19 H30 F6 Fe N4 O7 S2
• Calculated formula: C19 H30 F6 Fe N4 O7 S2
• SMILES: [Fe]123(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[n]4cc(c(OC)c(c4C[N]41CC[N]2(C)CC[N]3(C)CC4)C)C
• Title of publication: Assessing the Impact of Electronic and Steric Tuning of the Ligand in the Spin State and Catalytic Oxidation Ability of the FeII(Pytacn) Family of Complexes
• Authors of publication: Irene Prat; Anna Company; Teresa Corona; Teodor Parella; Xavi Ribas; Miquel Costas
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 9229 - 9244
• a: 18.558 ± 0.011 Å
• b: 9.011 ± 0.005 Å
• c: 19.218 ± 0.011 Å
• α: 90°
• β: 118.798 ± 0.009°
• γ: 90°
• Cell volume: 2816 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No