Information card for entry 7033148

Structure parameters

• Formula: C37 H40 Cl2 Fe2 O4 P2 S2 Si
• Calculated formula: C37 H40 Cl2 Fe2 O4 P2 S2 Si
• 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: 11.4702 ± 0.0005 Å
• b: 11.9426 ± 0.0005 Å
• c: 29.2444 ± 0.0014 Å
• α: 90°
• β: 94.382 ± 0.004°
• γ: 90°
• Cell volume: 3994.3 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No