Information card for entry 4071275

Structure parameters

• Formula: C25 H17 Fe2 O6 P S2
• Calculated formula: C25 H17 Fe2 O6 P S2
• SMILES: [Fe]12([Fe]([P](S1)(c1ccccc1)c1ccccc1)([S]2c1ccc(cc1)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthetic and Structural Studies of Butterfly Fe/S/P Cluster Complexes Related to the Active Site of [FeFe]-Hydrogenases. Proton Reduction to H2Catalyzed by (η1-Ph2PS-η1)2Fe2(CO)6
• Authors of publication: Song, Li-Cheng; Zeng, Guang-Huai; Lou, Shao-Xia; Zan, Hui-Ning; Ming, Jiang-Bo; Hu, Qing-Mei
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 15
• Pages of publication: 3714
• a: 15.333 ± 0.005 Å
• b: 10.876 ± 0.003 Å
• c: 17.09 ± 0.005 Å
• α: 90°
• β: 112.554 ± 0.005°
• γ: 90°
• Cell volume: 2632 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1332
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No