Information card for entry 4305822

Structure parameters

• Formula: C41 H49 Fe2 O3 P3 S2
• Calculated formula: C41 H49 Fe2 O3 P3 S2
• SMILES: C(#[O])[Fe]123([P](C=C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[S]1CCC[S]2[Fe]31(C#[O])(C#[O])[P](C(C)C)(C(C)C)C(C)C
• Title of publication: Redox and Structural Properties of Mixed-Valence Models for the Active Site of the [FeFe]-Hydrogenase: Progress and Challenges
• Authors of publication: Aaron K. Justice; Luca De Gioia; Mark J. Nilges; Thomas B. Rauchfuss; Scott R. Wilson; Giuseppe Zampella
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7405 - 7414
• a: 10.8458 ± 0.0002 Å
• b: 21.8013 ± 0.0005 Å
• c: 17.0775 ± 0.0003 Å
• α: 90°
• β: 97.15 ± 0.001°
• γ: 90°
• Cell volume: 4006.62 ± 0.14 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.0427
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No