Information card for entry 4070022

Structure parameters

• Formula: C14 H10 Cl Fe2 O6 P Se2
• Calculated formula: C14 H10 Cl Fe2 O6 P Se2
• SMILES: [Se]12[Fe]3([Se]4[Fe]13([P](Cl)(OC(C2)C4)c1ccccc1)(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: 22.423 ± 0.005 Å
• b: 7.968 ± 0.0016 Å
• c: 23.872 ± 0.005 Å
• α: 90°
• β: 112.57 ± 0.03°
• γ: 90°
• Cell volume: 3938.5 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No