Information card for entry 4309564

Structure parameters

• Formula: C22 H31 Cl4 Fe N4 O S4
• Calculated formula: C22 H31 Cl4 Fe N4 O S4
• SMILES: [Fe]12(Sc3c(Cl)ccc(Cl)c3S1)(Sc1c(Cl)ccc(Cl)c1S2)N=O.[N+](C)(C)(C)C.[N+](C)(C)(C)C.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: 9.5562 ± 0.0001 Å
• b: 16.7249 ± 0.0002 Å
• c: 19.2269 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3072.97 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No