Information card for entry 4313486

Structure parameters

• Formula: C14 H25 Fe2 N2 Na O7 S3
• Calculated formula: C14 H25 Fe2 N2 Na O7 S3
• SMILES: [Fe]12([S]([Fe]([S]1CC)([S]2CC)(C#N)(C#[O])C#[O])CC)(C#N)(C#[O])C#[O].[Na+].O.O.O.O(CC)CC
• 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: 9.5187 ± 0.0005 Å
• b: 18.271 ± 0.0008 Å
• c: 28.4457 ± 0.0014 Å
• α: 90°
• β: 99.0553 ± 0.0009°
• γ: 90°
• Cell volume: 4885.5 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0894
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 0.837
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No