Information card for entry 4114177

Structure parameters

• Formula: C49 H40 Cl2 Fe N2 O P2 S4
• Calculated formula: C49 H40 Cl2 Fe N2 O P2 S4
• SMILES: [Fe]12(Sc3ccccc3S1)(Sc1ccccc1S2)N=O.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.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: 10.05 ± 0.002 Å
• b: 14.599 ± 0.003 Å
• c: 17.125 ± 0.003 Å
• α: 109.24 ± 0.02°
• β: 94.64 ± 0.02°
• γ: 95.99 ± 0.02°
• Cell volume: 2341.4 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0574
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for all reflections: 0.1054
• Weighted residual factors for significantly intense reflections: 0.0971
• Goodness-of-fit parameter for all reflections: 1.063
• Goodness-of-fit parameter for significantly intense reflections: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No