Information card for entry 4309560

Structure parameters

• Formula: C86 H72 Fe N3 O3 P4 S4
• Calculated formula: C86 H72 Fe N3 O3 P4 S4
• SMILES: [Fe]12(Sc3cc(ccc3S1)C)(Sc1cc(ccc1S2(=O)=O)C)N=O.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 11.1789 ± 0.0004 Å
• b: 14.9918 ± 0.0005 Å
• c: 22.354 ± 0.0008 Å
• α: 93.472 ± 0.001°
• β: 101.722 ± 0.001°
• γ: 91.693 ± 0.001°
• Cell volume: 3658.1 ± 0.2 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: 0.1668
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.2085
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No