Information card for entry 4129720

Structure parameters

• Formula: C19 H34 Cl2 Fe N5 O10
• Calculated formula: C19 H34 Cl2 Fe N5 O10
• Title of publication: Trapping a Highly Reactive Nonheme Iron Intermediate That Oxygenates Strong C-H Bonds with Stereoretention.
• Authors of publication: Serrano-Plana, Joan; Oloo, Williamson N.; Acosta-Rueda, Laura; Meier, Katlyn K.; Verdejo, Begoña; García-España, Enrique; Basallote, Manuel G.; Münck, Eckard; Que, Jr, Lawrence; Company, Anna; Costas, Miquel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 50
• Pages of publication: 15833 - 15842
• a: 12.875 ± 0.004 Å
• b: 10.538 ± 0.003 Å
• c: 21.741 ± 0.007 Å
• α: 90°
• β: 93.329 ± 0.006°
• γ: 90°
• Cell volume: 2944.8 ± 1.6 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.21
• Residual factor for significantly intense reflections: 0.1179
• Weighted residual factors for significantly intense reflections: 0.3203
• Weighted residual factors for all reflections included in the refinement: 0.3844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No