Information card for entry 4304476

Structure parameters

• Formula: C16 H10 Fe2 O8 S2
• Calculated formula: C16 H10 Fe2 O8 S2
• SMILES: [Fe]12([Fe]3([S]1CC(OC(=O)c1ccccc1)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: 13.802 ± 0.003 Å
• b: 8.4531 ± 0.0017 Å
• c: 17.059 ± 0.004 Å
• α: 90°
• β: 96.649 ± 0.004°
• γ: 90°
• Cell volume: 1976.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No