Information card for entry 4103592

Structure parameters

• Common name: 09046b
• Formula: C26 H42 Fe N4 O4 S2
• Calculated formula: C26 H42 Fe N4 O4 S2
• SMILES: [Fe]123([N]4(CCC[N]1(CC[N]2(CCC[N]3(CC4)C)C)C)C)OS(=O)c1ccccc1.S(=O)([O-])c1ccccc1
• Title of publication: Sulfur versus Iron Oxidation in an Iron-Thiolate Model Complex
• Authors of publication: Aidan R. McDonald; Michael R. Bukowski; Erik R. Farquhar; Timothy A. Jackson; Kevin D. Koehntop; Mi Sook Seo; Raymond F. De Hont; Audria Stubna; Jason A. Halfen; Eckard Münck; Wonwoo Nam; Lawrence Que
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 17118 - 17129
• a: 8.8119 ± 0.0014 Å
• b: 12.913 ± 0.002 Å
• c: 24.946 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2838.6 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No