Information card for entry 7114797

Structure parameters

• Formula: C10 H11 Fe2 N O5 S3
• Calculated formula: C10 H11 Fe2 N O5 S3
• SMILES: [Fe]12([Fe]34(C#[O])([S](CCN(C[S]24)C[S]13)C)C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Beyond Fe-only hydrogenases: N-functionalized 2-aza-1,3-dithiolates Fe2[(SCH2)2NR](CO)x (x = 5, 6)
• Authors of publication: Lawrence, Joshua D.; Li, Hongxiang; Rauchfuss, Thomas B.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 16
• Pages of publication: 1482
• a: 17.341 ± 0.011 Å
• b: 10.489 ± 0.007 Å
• c: 18.338 ± 0.012 Å
• α: 90°
• β: 110.02 ± 0.012°
• γ: 90°
• Cell volume: 3134 ± 4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.0548
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No