Information card for entry 4115613

Structure parameters

• Common name: 00095
• Formula: C22 H28 F6 Fe N4 O6 S2
• Calculated formula: C22 H28 F6 Fe N4 O6 S2
• SMILES: [Fe]123([N]([C@@H]4CCCC[C@H]4[N]1(C)Cc1[n]3cccc1)(C)Cc1[n]2cccc1)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• 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: 9.1018 ± 0.0007 Å
• b: 9.7593 ± 0.0007 Å
• c: 16.2 ± 0.001 Å
• α: 90°
• β: 102.135 ± 0.001°
• γ: 90°
• Cell volume: 1406.85 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No