Information card for entry 4111472

Structure parameters

• Common name: Complex 3
• Formula: C15.5 H33 Cl F6 Fe N4 P S
• Calculated formula: C15.5 H33 Cl F6 Fe N4 P S
• 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: 15.037 ± 0.002 Å
• b: 15.037 ± 0.002 Å
• c: 17.395 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3406.3 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.1149
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1752
• Weighted residual factors for all reflections included in the refinement: 0.2041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No