Information card for entry 7005095

Structure parameters

• Formula: C23 H20 Fe2 N4 O5 S2
• Calculated formula: C23 H20 Fe2 N4 O5 S2
• SMILES: [Fe]12([Fe]3([S]1CCC[S]23)(C#[O])(C#[O])=C1N(Cc2ncccc2)C=CN1Cc1ncccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Carbene-pyridine chelating 2Fe2S hydrogenase model complexes as highly active catalysts for the electrochemical reduction of protons from weak acid (HOAc).
• Authors of publication: Duan, Lele; Wang, Mei; Li, Ping; Na, Yong; Wang, Ning; Sun, Licheng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 13
• Pages of publication: 1277 - 1283
• a: 12.445 ± 0.009 Å
• b: 14.269 ± 0.01 Å
• c: 28.52 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5065 ± 6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No