Information card for entry 4070021

Structure parameters

• Formula: C20 H15 Fe2 O6 P Se2
• Calculated formula: C20 H15 Fe2 O6 P Se2
• SMILES: [Fe]12([Fe]34([Se]1CC(O[P]4(c1ccccc1)c1ccccc1)C[Se]23)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Investigations on Synthesis, Structure, and Properties of New Butterfly [2Fe2Se] Cluster Complexes Relevant to Active Sites of Some Hydrogenases
• Authors of publication: Song, Li-Cheng; Gao, Wei; Feng, Cui-Ping; Wang, De-Fu; Hu, Qing-Mei
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 20
• Pages of publication: 6121
• a: 12.116 ± 0.002 Å
• b: 17.491 ± 0.004 Å
• c: 11.902 ± 0.002 Å
• α: 90°
• β: 115.13 ± 0.03°
• γ: 90°
• Cell volume: 2283.5 ± 0.9 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: 0.0896
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No