Information card for entry 4111473

Structure parameters

• Common name: 040038
• Formula: C22 H39 F3 Fe N4 O4 S2
• Calculated formula: C21.9985 H39 F3 Fe N4 O4 S1.9985
• Title of publication: Synthesis, Structure Determination, and Spectroscopic/Computational Characterization of a Series of Fe(II)-Thiolate Model Complexes: Implications for Fe-S Bonding in Superoxide Reductases
• Authors of publication: Adam T. Fiedler; Heather L. Halfen; Jason A. Halfen; Thomas C. Brunold
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 1675 - 1689
• a: 17.952 ± 0.002 Å
• b: 16.829 ± 0.002 Å
• c: 17.932 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5417.5 ± 1.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0767
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No