Information card for entry 7054177

Structure parameters

• Formula: C13 H13 Fe2 N O6 S2
• Calculated formula: C13 H13 Fe2 N O6 S2
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)C1CCCC1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: (N-CnH2n‒1)-1,3-Azapropanedithiolate (n = 5, 6, 7)-bridged diiron complexes as mimics for the active site of [FeFe]-hydrogenases: the influence of the bridge on the diiron complex
• Authors of publication: Si, Youtao; Ma, Chengbing; Hu, Mingqiang; Chen, Hui; Chen, Changneng; Liu, Qiutian
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 1448
• a: 7.7471 ± 0.0009 Å
• b: 11.7596 ± 0.0015 Å
• c: 19.604 ± 0.002 Å
• α: 90°
• β: 90.778 ± 0.005°
• γ: 90°
• Cell volume: 1785.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No