Information card for entry 4071277

Structure parameters

• Formula: C25 H13 Fe4 O12 P S2
• Calculated formula: C25 H13 Fe4 O12 P S2
• SMILES: [Fe]12([Fe]([P]1(c1ccccc1)c1ccccc1)(S12[Fe]2([Fe]1([S]2C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(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: 10.268 ± 0.004 Å
• b: 15.146 ± 0.007 Å
• c: 20.165 ± 0.009 Å
• α: 90°
• β: 98.215 ± 0.007°
• γ: 90°
• Cell volume: 3104 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No