Information card for entry 7003413

Structure parameters

• Formula: C32 H20 Fe2 N2 O8 S2
• Calculated formula: C32 H20 Fe2 N2 O8 S2
• SMILES: [Fe]12([Fe]([S]1c1ccccc1NC(=O)c1ccccc1)([S]2c1ccccc1NC(=O)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Diiron dithiolate complexes containing intra-ligand NH⋯S hydrogen bonds: [FeFe] hydrogenase active site models for the electrochemical proton reduction of HOAc with low overpotential
• Authors of publication: Yu, Ze; Wang, Mei; Li, Ping; Dong, Weibing; Wang, Fujun; Sun, Licheng
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 18
• Pages of publication: 2400 - 2406
• a: 11.4255 ± 0.0013 Å
• b: 20.178 ± 0.002 Å
• c: 27.909 ± 0.003 Å
• α: 90°
• β: 98.886 ± 0.006°
• γ: 90°
• Cell volume: 6357 ± 1.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0856
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No