Information card for entry 4304480

Structure parameters

• Formula: C8 H5 Cl2 Fe2 O6 P S2
• Calculated formula: C8 H5 Cl2 Fe2 O6 P S2
• SMILES: [Fe]12([Fe]34([P](Cl)(Cl)OC(C[S]13)C[S]24)(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: 6.619 ± 0.003 Å
• b: 14.745 ± 0.006 Å
• c: 16.38 ± 0.007 Å
• α: 90°
• β: 99.272 ± 0.007°
• γ: 90°
• Cell volume: 1577.8 ± 1.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 7
• 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: 0.0367
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No