Information card for entry 4327133

Structure parameters

• Formula: C34 H39 Cl2 Fe N5
• Calculated formula: C34 H39 Cl2 Fe N5
• SMILES: [Fe]123(Cl)(Cl)[N]([C@H]4CCCC[C@@H]4[N]1(Cc1ccccc1)Cc1[n]2cccc1)(Cc1[n]3cccc1)Cc1ccccc1.CC#N
• 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: 10.3299 ± 0.001 Å
• b: 16.3604 ± 0.0016 Å
• c: 18.4921 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3125.2 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0634
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No