Information card for entry 7033146

Structure parameters

• Formula: C68 H64 Fe4 O12 P2 S4 Si2
• Calculated formula: C68 H62 Fe4 O12 P2 S4 Si2
• 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: 11.1625 ± 0.0002 Å
• b: 17.4213 ± 0.0005 Å
• c: 19.7848 ± 0.0005 Å
• α: 98.998 ± 0.002°
• β: 100.977 ± 0.002°
• γ: 102.728 ± 0.002°
• Cell volume: 3604.34 ± 0.16 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.281
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No