Information card for entry 4115890

Structure parameters

• Formula: C98 H86 Cl4 Fe2 N4 O4 P4 S4
• Calculated formula: C98 H86 Cl4 Fe2 N4 O4 P4 S4
• SMILES: C(#[O])[Fe]12(C#[O])(C#N)[S](c3ccccc3S2)[Fe]2(C#[O])(C#[O])(C#N)[S]1c1ccccc1S2.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(CC)CCC.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Dinuclear and Mononuclear Iron(II)-Thiolate Complexes with Mixed CO/CN-Ligands: Synthetic Advances for Iron Sites of [Fe]-Only Hydrogenases
• Authors of publication: Wen-Feng Liaw; Nan-Hung Lee; Chien-Hong Chen; Chien-Ming Lee; Gene-Hsiang Lee; Shie-Ming Peng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 488 - 494
• a: 10.8873 ± 0.0015 Å
• b: 17.574 ± 0.002 Å
• c: 24.673 ± 0.004 Å
• α: 90°
• β: 92.059 ± 0.012°
• γ: 90°
• Cell volume: 4717.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.1195
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections: 0.2546
• Weighted residual factors for significantly intense reflections: 0.2192
• Goodness-of-fit parameter for all reflections: 1.096
• Goodness-of-fit parameter for significantly intense reflections: 1.236
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No