Information card for entry 4335703

Structure parameters

• Formula: C19 H28 F6 Fe N4 O8 S2
• Calculated formula: C19 H28 F6 Fe N4 O8 S2
• SMILES: [Fe]123([n]4ccc(cc4C[N]41CC[N]2(C)CC[N]3(C)CC4)C(=O)OCC)(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: 12.949 ± 0.003 Å
• b: 24.597 ± 0.006 Å
• c: 8.91 ± 0.002 Å
• α: 90°
• β: 96.489 ± 0.004°
• γ: 90°
• Cell volume: 2819.7 ± 1.1 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No