Information card for entry 4109042

Structure parameters

• Formula: C20 H20 F6 Fe3 N3 O5 P S6
• Calculated formula: C20 H20 F6 Fe3 N3 O5 P S6
• SMILES: c12ccccc2[S]2[Fe]3456(N=O)[S]1[Fe]1784([S]3c3ccccc3[S]5[Fe]3268([S]1c1ccccc1[S]73)N=O)N=O.[P](F)(F)(F)(F)(F)[F-].OC.OC
• 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: 25.5399 ± 0.0006 Å
• b: 10.2124 ± 0.0002 Å
• c: 11.2987 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2946.97 ± 0.12 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 8
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1179
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.178
• Weighted residual factors for all reflections included in the refinement: 0.2186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No