Information card for entry 4335704

Structure parameters

• Formula: C16 H23 F6 Fe N5 O8 S2
• Calculated formula: C16 H23 F6 Fe N5 O8 S2
• SMILES: [Fe]123(OS(=O)(=O)C(F)(F)F)([n]4c(cc(cc4)N(=O)=O)C[N]41CC[N]2(C)CC[N]3(C)CC4)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: 9.435 ± 0.0008 Å
• b: 14.8017 ± 0.0012 Å
• c: 17.4272 ± 0.0014 Å
• α: 90°
• β: 95.722 ± 0.002°
• γ: 90°
• Cell volume: 2421.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0532
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes