Information card for entry 4114253

Structure parameters

• Formula: C35 H62 Cl3 Fe N6 O5
• Calculated formula: C35 H62 Cl3 Fe N6 O5
• SMILES: [Fe]123(Cl)N4C(=O)C(N1C(=O)C(C(=O)N2C(C(=O)N3c1c4cc(Cl)c(Cl)c1)(C)C)(C)C)(C)C.O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Understanding the Mechanism of H±Induced Demetalation as a Design Strategy for Robust Iron(III) Peroxide-Activating Catalysts
• Authors of publication: Anindya Ghosh; Alexander D. Ryabov; Sherry M. Mayer; David C. Horner; Duane E. Prasuhn; Sayam Sen Gupta; Leonard Vuocolo; Caleb Culver; Michael P. Hendrich; Cliffton E. F. Rickard; Richard E. Norman; Colin P. Horwitz; Terrence J. Collins
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 12378 - 12379
• a: 9.793 ± 0.007 Å
• b: 16.613 ± 0.006 Å
• c: 25.393 ± 0.003 Å
• α: 90°
• β: 95°
• γ: 90°
• Cell volume: 4115 ± 3 ų
• Cell temperature: 294.2 K
• Ambient diffraction temperature: 294.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2128
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for all reflections: 0.331
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections: 4.238
• Goodness-of-fit parameter for all reflections included in the refinement: 2.42
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No