Information card for entry 7033145

Structure parameters

• Formula: C32 H22 Fe2 O6 S2 Si
• Calculated formula: C32 H22 Fe2 O6 S2 Si
• SMILES: [Fe]12([Fe]3([S]1[C@H]([Si]([C@H]([S]23)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: A sterically stabilized FeI-FeI semi-rotated conformation of [FeFe] hydrogenase subsite model.
• Authors of publication: Goy, Roman; Bertini, Luca; Elleouet, Catherine; Görls, Helmar; Zampella, Giuseppe; Talarmin, Jean; De Gioia, Luca; Schollhammer, Philippe; Apfel, Ulf-Peter; Weigand, Wolfgang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 4
• Pages of publication: 1690 - 1699
• a: 8.9705 ± 0.0002 Å
• b: 13.1314 ± 0.0005 Å
• c: 12.961 ± 0.0005 Å
• α: 90°
• β: 92.088 ± 0.002°
• γ: 90°
• Cell volume: 1525.73 ± 0.09 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No