Information card for entry 4327134

Structure parameters

• Formula: C36 H42 F12 Fe N6 Sb2
• Calculated formula: C36 H42 F12 Fe N6 Sb2
• SMILES: c1cccc2C[N]3(Cc4ccccc4)[C@H]4CCCC[C@@H]4[N]4(Cc5ccccc5)Cc5cccc[n]5[Fe]34([n]12)([N]#CC)[N]#CC.F[Sb](F)(F)(F)(F)[F-].F[Sb](F)(F)(F)(F)[F-]
• Title of publication: Steric Modifications Tune the Regioselectivity of the Alkane Oxidation Catalyzed by Non-Heme Iron Complexes
• Authors of publication: Yu He; John D. Gorden; Christian R. Goldsmith
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 12651 - 12660
• a: 14.9875 ± 0.0007 Å
• b: 16.5523 ± 0.0008 Å
• c: 19.8461 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4923.4 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.0644
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No