Information card for entry 4304479

Structure parameters

• Formula: C20 H15 Fe2 O6 P S2
• Calculated formula: C20 H15 Fe2 O6 P S2
• SMILES: [Fe]123([Fe]4([S]2CC(O[P]1(c1ccccc1)c1ccccc1)C[S]34)(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: 11.799 ± 0.003 Å
• b: 17.254 ± 0.004 Å
• c: 12.113 ± 0.003 Å
• α: 90°
• β: 115.785 ± 0.004°
• γ: 90°
• Cell volume: 2220.4 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No