Information card for entry 7005096

Structure parameters

• Formula: C22 H20 Fe2 N4 O4 S2
• Calculated formula: C22 H20 Fe2 N4 O4 S2
• SMILES: [Fe]12([Fe]34([S]1CCC[S]23)([n]1ccccc1CN1C=4N(C=C1)Cc1ncccc1)C#[O])(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: 9.285 ± 0.004 Å
• b: 10.784 ± 0.004 Å
• c: 12.913 ± 0.005 Å
• α: 105.748 ± 0.005°
• β: 97.211 ± 0.004°
• γ: 103.396 ± 0.005°
• Cell volume: 1185.8 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0536
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No