Information card for entry 4103011

Structure parameters

• Formula: C27 H56 Fe K N9 O6
• Calculated formula: C27 H56 Fe K N9 O6
• SMILES: [Fe]123(=O)[N](CCN1C(=O)NC(C)(C)C)(CCN2C(=O)NC(C)(C)C)CCN3C(=O)NC(C)(C)C.[K+].O=CN(C)C.O=CN(C)C
• Title of publication: Formation, Structure, and EPR Detection of a High Spin FeIV-Oxo Species Derived from Either an FeIII-Oxo or FeIII-OH Complex
• Authors of publication: David C. Lacy; Rupal Gupta; Kari L. Stone; John Greaves; Joseph W. Ziller; Michael P. Hendrich; A. S. Borovik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 12188 - 12190
• a: 13.9007 ± 0.0005 Å
• b: 13.6243 ± 0.0005 Å
• c: 20.236 ± 0.0008 Å
• α: 90°
• β: 104.66 ± 0.0004°
• γ: 90°
• Cell volume: 3707.7 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0289
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No