Information card for entry 4071276

Structure parameters

• Formula: C30 H20 Fe2 O6 P2 S2
• Calculated formula: C30 H20 Fe2 O6 P2 S2
• SMILES: [Fe]12([Fe]([P](S2)(c2ccccc2)c2ccccc2)(S[P]1(c1ccccc1)c1ccccc1)(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: 9.991 ± 0.004 Å
• b: 11.558 ± 0.005 Å
• c: 14.893 ± 0.006 Å
• α: 71.732 ± 0.007°
• β: 88.952 ± 0.007°
• γ: 70.292 ± 0.007°
• Cell volume: 1530.1 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No