Information card for entry 4114598

Structure parameters

• Formula: C14 H9 Fe2 N O6 S2
• Calculated formula: C14 H8 Fe2 N O6 S2
• SMILES: C([Fe]12(C#[O])(C#[O])[Fe]3(C#[O])(C#[O])(C#[O])[S]1CN(C[S]23)c1ccccc1)#[O]
• Title of publication: Iron Carbonyl Sulfides, Formaldehyde, and Amines Condense To Give the Proposed Azadithiolate Cofactor of the Fe-Only Hydrogenases
• Authors of publication: Hongxiang Li; Thomas B. Rauchfuss
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 726 - 727
• a: 7.7279 ± 0.0017 Å
• b: 10.967 ± 0.002 Å
• c: 11.194 ± 0.002 Å
• α: 73.729 ± 0.004°
• β: 85.332 ± 0.004°
• γ: 69.856 ± 0.004°
• Cell volume: 854.9 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No