Information card for entry 4115614

Structure parameters

• Common name: 00028
• Formula: C24 H32 F6 Fe N4 O6 S2
• Calculated formula: C24 H32 F6 Fe N4 O6 S2
• SMILES: [Fe]123(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[N]([C@H]4CCCC[C@@H]4[N]1(C)Cc1[n]2c(ccc1)C)(C)Cc1[n]3c(ccc1)C.[Fe]123(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[N]([C@@H]4CCCC[C@H]4[N]1(C)Cc1[n]2c(ccc1)C)(C)Cc1[n]3c(ccc1)C
• Title of publication: Modeling Rieske Dioxygenases: The First Example of Iron-Catalyzed Asymmetric cis-Dihydroxylation of Olefins
• Authors of publication: Miquel Costas; Adrianne K. Tipton; Kui Chen; Du-Hwan Jo; Lawrence Que
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 6722 - 6723
• a: 14.872 ± 0.003 Å
• b: 12.906 ± 0.002 Å
• c: 16.543 ± 0.003 Å
• α: 90 ± 0.003°
• β: 114.426 ± 0.003°
• γ: 90 ± 0.003°
• Cell volume: 2891 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1999
• Weighted residual factors for all reflections included in the refinement: 0.2084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No