Information card for entry 4309556

Structure parameters

• Formula: C52 H42 Cl4 Fe N2 O2 P2 S4
• Calculated formula: C52 H42 Cl4 Fe N2 O2 P2 S4
• 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: 12.8406 ± 0.0002 Å
• b: 13.0298 ± 0.0002 Å
• c: 17.0583 ± 0.0002 Å
• α: 89.3523 ± 0.0008°
• β: 69.6674 ± 0.0009°
• γ: 79.1592 ± 0.0008°
• Cell volume: 2623.91 ± 0.07 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: 0.0961
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No