Information card for entry 4307331

Structure parameters

• Formula: C41 H48 Cl2 Fe2 N2 O3 P2 S2
• Calculated formula: C41 H48 Cl2 Fe2 N2 O3 P2 S2
• Title of publication: Chelate Control of Diiron(I) Dithiolates Relevant to the [Fe-Fe]- Hydrogenase Active Site
• Authors of publication: Aaron K. Justice; Giuseppe Zampella; Luca De Gioia; Thomas B. Rauchfuss; Jarl Ivar van der Vlugt; Scott R. Wilson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1655 - 1664
• a: 11.219 ± 0.007 Å
• b: 11.505 ± 0.007 Å
• c: 18.994 ± 0.012 Å
• α: 88.297 ± 0.01°
• β: 74.23 ± 0.01°
• γ: 66.601 ± 0.009°
• Cell volume: 2157 ± 2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No