Information card for entry 4308101

Structure parameters

• Formula: C21 H32 F6 Fe N6 O6 S2
• Calculated formula: C21 H32 F6 Fe N6 O6 S2
• SMILES: [Fe]123([n]4c5[C@H]([NH]1CCC[NH]2CCC[NH]3[C@H](c4ccc5)C)C)([N]#CC)[N]#CC.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Fe]123([n]4c5[C@@H]([NH]1CCC[NH]2CCC[NH]3[C@@H](c4ccc5)C)C)([N]#CC)[N]#CC.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Synthesis and Catalytic Properties in Olefin Epoxidation of Novel Iron(II) Complexes with Pyridine-Containing Macrocycles Bearing an Aminopropyl Pendant Arm
• Authors of publication: Sonia Taktak; Wanhua Ye; Aida M. Herrera; Elena V. Rybak-Akimova
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 2929 - 2942
• a: 10.397 ± 0.0008 Å
• b: 12.4925 ± 0.0012 Å
• c: 13.2344 ± 0.001 Å
• α: 81.333 ± 0.002°
• β: 70.966 ± 0.001°
• γ: 65.525 ± 0.001°
• Cell volume: 1478.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No