Information card for entry 4315082

Structure parameters

• Formula: C12 H6 Fe2 O10 S2
• Calculated formula: C12 H6 Fe2 O10 S2
• SMILES: C(#[O])[Fe]12(C#[O])(C#[O])[S]3C(=C(C(=O)OC)[S]1[Fe]23(C#[O])(C#[O])C#[O])C(=O)OC
• Title of publication: Effect of Electron-Withdrawing Dithiolate Bridge on the Electron-Transfer Steps in Diiron Molecules Related to [2Fe]H Subsite of the [FeFe]-Hydrogenases
• Authors of publication: Kévin Charreteur; Mohamed Kdider; Jean-François Capon; Frédéric Gloaguen; François Y. Pétillon; Philippe Schollhammer; Jean Talarmin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 2496 - 2501
• a: 8.0399 ± 0.0006 Å
• b: 19.228 ± 0.0014 Å
• c: 24.781 ± 0.002 Å
• α: 106.673 ± 0.007°
• β: 95.128 ± 0.007°
• γ: 100.072 ± 0.006°
• Cell volume: 3573.5 ± 0.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.2022
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 0.787
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No