Information card for entry 4319849

Structure parameters

• Common name: 40205
• Formula: C21 H24 Cl Fe N6 O6
• Calculated formula: C21 H24 Cl Fe N6 O6
• SMILES: [Fe]12([N](Cc3[n]1c(ccc3)C)(Cc1[n]2c(ccc1)C)Cc1nc(ccc1)C)(N=O)N=O.Cl(=O)(=O)(=O)[O-]
• Title of publication: Models for Extradiol Cleaving Catechol Dioxygenases: Syntheses, Structures, and Reactivities of Iron(II)-Monoanionic Catecholate Complexes
• Authors of publication: Du-Hwan Jo; Yu-Min Chiou; Lawrence Que
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 3181 - 3190
• a: 11.934 ± 0.004 Å
• b: 16.54 ± 0.15 Å
• c: 12.408 ± 0.004 Å
• α: 90°
• β: 101.01 ± 0.03°
• γ: 90°
• Cell volume: 2404 ± 2 ų
• Cell temperature: 177 ± 2 K
• Ambient diffraction temperature: 177 ± 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: 0.0976
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections: 0.1512
• Weighted residual factors for significantly intense reflections: 0.129
• Goodness-of-fit parameter for all reflections: 1.02
• Goodness-of-fit parameter for significantly intense reflections: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No