Information card for entry 4304477

Structure parameters

• Formula: C14 H8 Fe2 O9 S2
• Calculated formula: C14 H8 Fe2 O9 S2
• SMILES: [Fe]12([Fe]3([S]1CC(OC(=O)c1occc1)C[S]23)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis, Structure, and Electrocatalysis of Diiron C-Functionalized Propanedithiolate (PDT) Complexes Related to the Active Site of [FeFe]-Hydrogenases
• Authors of publication: Li-Cheng Song; Chang-Gong Li; Jie Gao; Bang-Shao Yin; Xiang Luo; Xiao-Guang Zhang; Hai-Lin Bao; Qing-Mei Hu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 4545 - 4553
• a: 8.7846 ± 0.0016 Å
• b: 9.121 ± 0.002 Å
• c: 11.778 ± 0.003 Å
• α: 78.677 ± 0.008°
• β: 79.185 ± 0.01°
• γ: 76.766 ± 0.01°
• Cell volume: 890.6 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No