Information card for entry 4116112

Structure parameters

• Formula: C14 H16 Fe N2 O6
• Calculated formula: C14 H16 Fe N2 O6
• SMILES: c1cccc2C(=O)O[Fe]3([n]12)([n]1ccccc1C(=O)O3)([OH]C)[OH]C
• Title of publication: Functional Aspects of Gif-Type Oxidation of Hydrocarbons Mediated by Iron Picolinate H2O2-Dependent Systems: Evidence for the Generation of Carbon- and Oxygen-Centered Radicals
• Authors of publication: Salma Kiani; Amy Tapper; Richard J. Staples; Pericles Stavropoulos
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 7503 - 7517
• a: 9.048 ± 0.002 Å
• b: 6.237 ± 0.0007 Å
• c: 14.285 ± 0.004 Å
• α: 90°
• β: 107.89 ± 0.02°
• γ: 90°
• Cell volume: 767.2 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• 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: 0.0407
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No