Information card for entry 4305692

Structure parameters

• Formula: C25 H17 Fe2 N O8 S2
• Calculated formula: C25 H17 Fe2 N O8 S2
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)c1ccc(cc1)C#Cc1ccc(cc1)C(=O)OCC)(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: 9.1855 ± 0.0018 Å
• b: 10.272 ± 0.002 Å
• c: 28.47 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2686.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No