Information card for entry 4335709

Structure parameters

• Formula: C21 H35 F12 Fe N7 Sb2
• Calculated formula: C21 H35 F12 Fe N7 Sb2
• SMILES: [Sb](F)(F)(F)(F)([F-])F.[Sb](F)(F)(F)(F)(F)[F-].[Fe]123([n]4c(C)cccc4C[N]41CC[N]2(C)CC[N]3(C)CC4)([N]#CC)[N]#CC.N#CC
• 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: 13.0482 ± 0.0017 Å
• b: 12.2015 ± 0.0016 Å
• c: 19.875 ± 0.003 Å
• α: 90°
• β: 101.023 ± 0.002°
• γ: 90°
• Cell volume: 3105.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0799
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes