Information card for entry 4133068

Structure parameters

• Formula: C22 H39 F3 Fe N4 O3 S2
• Calculated formula: C22 H39 F3 Fe N4 O3 S2
• SMILES: [Fe]123(Sc4ccccc4[NH2]3)[N]3(C(C)C)CC[N]1(C(C)C)CC[N]2(C(C)C)CC3.C(F)(F)(F)S(=O)(=O)[O-]
• 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: 8.69605 ± 0.0001 Å
• b: 27.0715 ± 0.0003 Å
• c: 11.47003 ± 0.00012 Å
• α: 90°
• β: 99.8988 ± 0.0011°
• γ: 90°
• Cell volume: 2660.02 ± 0.05 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No