Information card for entry 1547134

Structure parameters

• Chemical name: (Bis-(4,6-dichlorophenolato)-2-methylpyridine)amine)iron(II)-bis-pyridine
• Formula: C35.61 H35.61 Cl4 Fe N4 O3.11
• Calculated formula: C35.611 H35.611 Cl4 Fe N4 O3.111
• Title of publication: Rational design of Fe catalysts for olefin aziridination through DFT-based mechanistic analysis
• Authors of publication: Patra, Ranjan; Coin, Guillaume; Castro, Ludovic; Dubourdeaux, Patrick; Clémancey, Martin; Pécaut, Jacques; Lebrun, Colette; Maldivi, Pascale; Latour, Jean-Marc
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2017
• a: 27.042 ± 0.003 Å
• b: 10.5667 ± 0.0009 Å
• c: 28.273 ± 0.003 Å
• α: 90°
• β: 118.213 ± 0.014°
• γ: 90°
• Cell volume: 7119.1 ± 1.6 ų
• Cell temperature: 149 ± 1 K
• Ambient diffraction temperature: 149 ± 1 K
• Number of distinct elements: 6
• 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: 0.1563
• Residual factor for significantly intense reflections: 0.0877
• Weighted residual factors for significantly intense reflections: 0.2009
• Weighted residual factors for all reflections included in the refinement: 0.224
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No