Information card for entry 4313485

Structure parameters

• Formula: C48 H45 Fe2 N3 O4 P2 S3
• Calculated formula: C48 H45 Fe2 N3 O4 P2 S3
• SMILES: [Fe]12([S]([Fe]([S]1CC)([S]2CC)(C#[O])(C#N)C#[O])CC)(C#[O])(C#[O])C#N.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Dinuclear Iron(II)-Cyanocarbonyl Complexes Linked by Two/Three Bridging Ethylthiolates: Relevance to the Active Site of [Fe] Hydrogenases
• Authors of publication: Wen-Feng Liaw; Wen-Ting Tsai; Hung-Bin Gau; Chien-Ming Lee; Shin-Yuan Chou; Wen-Yuan Chen; Gene-Hsiang Lee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 2783 - 2788
• a: 10.9062 ± 0.0012 Å
• b: 13.1631 ± 0.0014 Å
• c: 34.002 ± 0.004 Å
• α: 90°
• β: 97.193 ± 0.002°
• γ: 90°
• Cell volume: 4842.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1263
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No