Information card for entry 4309558

Structure parameters

• Formula: C108 H86 Cl8 Fe2 N10 O6 P4 S8
• Calculated formula: C108 H86 Cl8 Fe2 N10 O6 P4 S8
• 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: 10.6561 ± 0.0005 Å
• b: 16.9552 ± 0.0007 Å
• c: 17.4344 ± 0.0008 Å
• α: 108.809 ± 0.001°
• β: 106.494 ± 0.001°
• γ: 100.559 ± 0.001°
• Cell volume: 2724.9 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0745
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No