Information card for entry 4309563

Structure parameters

• Formula: C60 H65 Fe N4 O P2 S4
• Calculated formula: C60 H65 Fe N4 O P2 S4
• SMILES: [Fe]12(Sc3cc(ccc3S1)C)(Sc1cc(ccc1S2)C)N=O.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[N+](CC)(CC)(CC)CC.N#CC
• Title of publication: Nitrosylated Iron-Thiolate-Sulfinate Complexes with {Fe(NO)}6/7 Electronic Cores: Relevance to the Transformation between the Active and Inactive NO-Bound Forms of Iron-Containing Nitrile Hydratases
• Authors of publication: Chien-Ming Lee; Chien-Hong Chen; Hao-Wen Chen; Jo-Lu Hsu; Gene-Hsiang Lee; Wen-Feng Liaw
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 6670 - 6679
• a: 9.8468 ± 0.0001 Å
• b: 13.6419 ± 0.0001 Å
• c: 21.3562 ± 0.0002 Å
• α: 100.558 ± 0.0004°
• β: 98.2603 ± 0.0005°
• γ: 90.6909 ± 0.0004°
• Cell volume: 2788.76 ± 0.04 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1175
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No