Information card for entry 4109041

Structure parameters

• Formula: C18 H12 Fe3 N3 O3 S6
• Calculated formula: C18 H12 Fe3 N3 O3 S6
• Title of publication: New Members of a Class of Iron-Thiolate-Nitrosyl Compounds: Trinuclear Iron-Thiolate-Nitrosyl Complexes Containing Fe3S6 Core
• Authors of publication: I-Jui Hsu; Chung-Hung Hsieh; Shyue-Chu Ke; Kuo-An Chiang; Jenn-Min Lee; Jin-Ming Chen; Ling-Yun Jang; Gene-Hsiang Lee; Yu Wang; Wen-Feng Liaw
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 1151 - 1159
• a: 9.144 ± 0.0003 Å
• b: 17.419 ± 0.0005 Å
• c: 14.4173 ± 0.0004 Å
• α: 90°
• β: 94.435 ± 0.002°
• γ: 90°
• Cell volume: 2289.5 ± 0.12 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• 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: 0.047
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No