Information card for entry 4114176

Structure parameters

• Formula: C52 H46 Fe N O P2 S4
• Calculated formula: C52 H46 Fe N O P2 S4
• SMILES: [Fe]12(Sc3ccccc3S1)(Sc1ccccc1S2)[O]1CCCC1.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 15.0817 ± 0.0001 Å
• b: 18.3646 ± 0.0001 Å
• c: 16.995 ± 0.0002 Å
• α: 90°
• β: 91.718 ± 0.001°
• γ: 90°
• Cell volume: 4704.98 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0893
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections: 0.1296
• Weighted residual factors for significantly intense reflections: 0.1086
• Goodness-of-fit parameter for all reflections: 1.005
• Goodness-of-fit parameter for significantly intense reflections: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No