Information card for entry 4313487

Structure parameters

• Formula: C92 H90 Fe2 N6 O8 P4 S2
• Calculated formula: C92 H90 Fe2 N6 O8 P4 S2
• SMILES: C(#[O])[Fe]1(C#[O])(C#N)(C#N)[S](CC)[Fe](C#[O])(C#[O])(C#N)(C#N)[S]1CC.c1(ccccc1)[P+](N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O.O1CCCC1.c1(ccccc1)[P+](N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O.O1CCCC1
• 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: 10.7955 ± 0.0008 Å
• b: 12.2741 ± 0.0008 Å
• c: 32.795 ± 0.002 Å
• α: 90°
• β: 95.903 ± 0.002°
• γ: 90°
• Cell volume: 4322.5 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.146
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No