Information card for entry 4133071

Structure parameters

• Formula: C16 H27 F3 Fe N4 O3 S2
• Calculated formula: C16 H27 F3 Fe N4 O3 S2
• Title of publication: Structures, Spectroscopic Properties, and Dioxygen Reactivity of 5- and 6-Coordinate Nonheme Iron(II) Complexes: A Combined Enzyme/Model Study of Thiol Dioxygenases.
• Authors of publication: Gordon, Jesse B.; McGale, Jeremy P.; Prendergast, Joshua R.; Shirani-Sarmazeh, Zahra; Siegler, Maxime A.; Jameson, Guy N. L.; Goldberg, David P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 44
• Pages of publication: 14807 - 14822
• a: 8.5954 ± 0.0002 Å
• b: 20.9367 ± 0.0005 Å
• c: 12.2537 ± 0.0004 Å
• α: 90°
• β: 106.051 ± 0.003°
• γ: 90°
• Cell volume: 2119.2 ± 0.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.0324
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0646
• 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