Information card for entry 4305694

Structure parameters

• Formula: C22 H13 Fe2 N O6 S2
• Calculated formula: C22 H13 Fe2 N O6 S2
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)c1ccc(cc1)C#Cc1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Facile Synthesis and Functionality-Dependent Electrochemistry of Fe-Only Hydrogenase Mimics
• Authors of publication: Gang Si; Wen-Guang Wang; Hong-Yan Wang; Chen-Ho Tung; Li-Zhu Wu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8101 - 8111
• a: 7.975 ± 0.0013 Å
• b: 9.4039 ± 0.0015 Å
• c: 32.05 ± 0.005 Å
• α: 90°
• β: 91.499 ± 0.003°
• γ: 90°
• Cell volume: 2402.8 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0636
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.229
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No