Information card for entry 4116114

Structure parameters

• Formula: C30 H30 Fe2 N6 O11
• Calculated formula: C30 H30 Fe2 N6 O11
• SMILES: c1cccc2[n]1[Fe]1([n]3ccccc3C(=O)O1)(O[Fe]13([n]4ccccc4C(=O)O1)([n]1ccccc1C(=O)O3)[O]=CN(C)C)(OC2=O)[O]=CN(C)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: 19.67 ± 0.009 Å
• b: 8.913 ± 0.003 Å
• c: 9.469 ± 0.004 Å
• α: 90°
• β: 96.66 ± 0.01°
• γ: 90°
• Cell volume: 1648.9 ± 1.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for all reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.0577
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No