Information card for entry 4114255

Structure parameters

• Chemical name: Complex PPh4 3(H2)0
• Formula: C43 H48 Fe N4 O8 P
• Calculated formula: C43 H48 Fe N4 O8 P
• SMILES: [Fe]123([OH2])N4c5c(N3C(=O)C(N2C(=O)C(C(=O)N1C(C4=O)(C)C)(C)C)(C)C)cccc5.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O.O.O
• 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: 9.8668 ± 0.0003 Å
• b: 15.9815 ± 0.0004 Å
• c: 13.1301 ± 0.0004 Å
• α: 90°
• β: 95.106 ± 0.001°
• γ: 90°
• Cell volume: 2062.22 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No