Information card for entry 4084652

Structure parameters

• Formula: C44 H43 Cl2 Fe3 N O5 P2 S4
• Calculated formula: C44 H43 Cl2 Fe3 N O5 P2 S4
• Title of publication: New Systematic Route to Mixed-Valence Triiron Clusters Derived from Dinuclear Models of the Active Site of [Fe–Fe]-Hydrogenases
• Authors of publication: Beaume, Laetitia; Clémancey, Martin; Blondin, Geneviève; Greco, Claudio; Pétillon, François Y.; Schollhammer, Philippe; Talarmin, Jean
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 22
• Pages of publication: 6290
• a: 13.2436 ± 0.0006 Å
• b: 22.8649 ± 0.0011 Å
• c: 15.4358 ± 0.0009 Å
• α: 90°
• β: 101.143 ± 0.005°
• γ: 90°
• Cell volume: 4586.1 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1029
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No