Information card for entry 4070019

Structure parameters

• Formula: C26 H21 Fe2 O6 P Se2
• Calculated formula: C26 H21 Fe2 O6 P Se2
• SMILES: [Se]12[Fe]3([Se]([Fe]13([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O])CC(O)C2)(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: 9.2439 ± 0.0018 Å
• b: 17.764 ± 0.004 Å
• c: 16.64 ± 0.003 Å
• α: 90°
• β: 102.25 ± 0.03°
• γ: 90°
• Cell volume: 2670.2 ± 1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0538
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No