Information card for entry 4116110

Structure parameters

• Formula: C21 H19 Cl Fe N4 O2
• Calculated formula: C21 H19 Cl Fe N4 O2
• SMILES: [Fe]1(Cl)(OC(=O)c2[n]1cccc2)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1
• 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: 9.0244 ± 0.0006 Å
• b: 13.3106 ± 0.0009 Å
• c: 17.907 ± 0.001 Å
• α: 90°
• β: 102.505 ± 0.001°
• γ: 90°
• Cell volume: 2100 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0656
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No