Information card for entry 4307333

Structure parameters

• Formula: C35 H37 Cl2 Fe2 O3 P3 S2
• Calculated formula: C35 H37 Cl2 Fe2 O3 P3 S2
• SMILES: [Fe]123([Fe]4([P](C)(C)C)([S]2CC[S]34)(C#[O])C#[O])([P](C=C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].C(Cl)Cl
• 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: 10.4617 ± 0.001 Å
• b: 12.3125 ± 0.001 Å
• c: 15.2256 ± 0.0013 Å
• α: 76.276 ± 0.005°
• β: 88.122 ± 0.005°
• γ: 89.143 ± 0.004°
• Cell volume: 1904.1 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0824
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No