Information card for entry 7033147

Structure parameters

• Formula: C36 H38 Fe2 O4 P2 S2 Si
• Calculated formula: C36 H38 Fe2 O4 P2 S2 Si
• SMILES: [Fe]123([Fe]45([S]1[C@H]([Si]([C@H]([S]24)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)([P](C)(C)CC[P]5(C)C)(C3=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: 9.4944 ± 0.0005 Å
• b: 28.8784 ± 0.0016 Å
• c: 13.4812 ± 0.0007 Å
• α: 90°
• β: 91.57 ± 0.003°
• γ: 90°
• Cell volume: 3694.9 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.1431
• Residual factor for significantly intense reflections: 0.0919
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No