Information card for entry 4309561

Structure parameters

• Formula: C88 H72 Cl4 Fe N5 O4 P4 S4
• Calculated formula: C88 H72 Cl4 Fe N5 O4 P4 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: 25.9866 ± 0.0003 Å
• b: 18.5541 ± 0.0002 Å
• c: 18.0985 ± 0.0002 Å
• α: 90°
• β: 102.173 ± 0.0004°
• γ: 90°
• Cell volume: 8530.14 ± 0.16 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1836
• Residual factor for significantly intense reflections: 0.1187
• Weighted residual factors for significantly intense reflections: 0.3069
• Weighted residual factors for all reflections included in the refinement: 0.3581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No