Information card for entry 4335706

Structure parameters

• Formula: C17 H25 Cl3 F6 Fe N4 O6 S2
• Calculated formula: C16 H23 Cl F6 Fe N4 O6 S2
• SMILES: [Fe]123([n]4c(Cl)cccc4C[N]41CC[N]2(C)CC[N]3(C)CC4)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• 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: 8.738 ± 0.002 Å
• b: 16.228 ± 0.004 Å
• c: 20.412 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2894.4 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No