Information card for entry 7102449

Structure parameters

• Formula: C42 H77 Cl2 Fe N8 O6 S2
• Calculated formula: C42 H77 Cl2 Fe N8 O6 S2
• SMILES: [Fe]123(S(=O)(=O)C(C(=O)N2c2cc(Cl)c(Cl)cc2N3C(=O)C(S1(=O)=O)(C)C)(C)C)(C#N)C#N.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.N#CC
• Title of publication: Oxygenation of thiolates to S-bonded sulfinate in an iron III complex related to nitrile hydratase.
• Authors of publication: Galardon, Erwan; Giorgi, Michel; Artaud, Isabelle
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 3
• Pages of publication: 286 - 287
• a: 20.078 ± 0.0007 Å
• b: 11.066 ± 0.0002 Å
• c: 22.599 ± 0.0008 Å
• α: 90°
• β: 97.566 ± 0.002°
• γ: 90°
• Cell volume: 4977.4 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No