Information card for entry 4070023

Structure parameters

• Formula: C22 H20 Br Fe2 O6 P Se2
• Calculated formula: C22 H20 Br Fe2 O6 P Se2
• SMILES: [Fe]12([Fe]3([P](OC(C[Se]13)CBr)(c1ccccc1)c1ccccc1)([Se]2CC)(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: 10.383 ± 0.005 Å
• b: 11.346 ± 0.005 Å
• c: 11.524 ± 0.005 Å
• α: 91.62 ± 0.005°
• β: 98.648 ± 0.003°
• γ: 106.563 ± 0.007°
• Cell volume: 1282.8 ± 1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No