Information card for entry 1576219

Structure parameters

• Formula: C22 H26 Cl Fe N2 O5
• Calculated formula: C22 H26 Cl Fe N2 O5
• Title of publication: Catalytic Ammonia Oxidation via High-Spin Fe(III) Complex: DFT-Driven Mechanistic Elucidation
• Authors of publication: Usman, Mohammad; Hussein, Mohamed A. T.; Kandiel, Tarek; Yamani, Zain Hassan; Shaikh, M. Nasiruzzaman
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2025
• a: 10.305 ± 0.0003 Å
• b: 11.2133 ± 0.0003 Å
• c: 20.326 ± 0.0006 Å
• α: 87.874 ± 0.001°
• β: 82.5 ± 0.001°
• γ: 68.349 ± 0.001°
• Cell volume: 2164.19 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No