Information card for entry 4114179

Structure parameters

• Formula: C102 H88 Cl12 Fe2 N4 O10 P4 S8
• Calculated formula: C102 H88 Cl12 Fe2 N4 O10 P4 S8
• SMILES: c12ccccc1S(=O)(=O)[Fe]13(N=O)(S2(=O)=O)Sc2ccccc2[S]1[Fe]12(N=O)(S(=O)(=O)c4ccccc4S1(=O)=O)Sc1ccccc1[S]32.[P+](c1ccccc1)(c1ccccc1)(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Oxygen Binding to Sulfur in Nitrosylated Iron-Thiolate Complexes: Relevance to the Fe-Containing Nitrile Hydratases
• Authors of publication: Chien-Ming Lee; Chung-Hung Hsieh; Amitava Dutta; Gene-Hsiang Lee; Wen-Feng Liaw
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 11492 - 11493
• a: 13.2247 ± 0.0002 Å
• b: 13.8868 ± 0.0002 Å
• c: 15.9278 ± 0.0003 Å
• α: 89.5086 ± 0.0006°
• β: 69.3227 ± 0.0005°
• γ: 85.1561 ± 0.0007°
• Cell volume: 2726.21 ± 0.08 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1046
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No