Information card for entry 4133067

Structure parameters

• Formula: C23 H38 F6 Fe N4 O3 S2
• Calculated formula: C23 H38 F6 Fe N4 O3 S2
• SMILES: [Fe]123(Sc4ccc(cc4[NH2]3)C(F)(F)F)[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: 10.14479 ± 0.00018 Å
• b: 15.77 ± 0.0003 Å
• c: 18.0637 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2889.89 ± 0.09 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0235
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No