Information card for entry 7022202

Structure parameters

• Formula: C44 H40 Fe4 O10 P2 Te4
• Calculated formula: C44 H40 Fe4 O10 P2 Te4
• SMILES: C(#[O])[Fe]12(C#[O])([Fe]3(C#[O])(C#[O])([P](c4ccccc4)(c4ccccc4)CCCC[P](c4ccccc4)(c4ccccc4)[Fe]45(C#[O])(C#[O])[Fe]6(C#[O])(C#[O])(C#[O])[Te]4CCC[Te]56)[Te]1CCC[Te]23)C#[O]
• Title of publication: Synthesis, characterization, and electrochemical properties of diiron propaneditellurolate (PDTe) complexes as active site models of [FeFe]-hydrogenases.
• Authors of publication: Song, Li-Cheng; Li, Qian-Li; Feng, Zhan-Heng; Sun, Xiao-Jing; Xie, Zhao-Jun; Song, Hai-Bin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 5
• Pages of publication: 1612 - 1626
• a: 10.4968 ± 0.0019 Å
• b: 13.383 ± 0.002 Å
• c: 17.604 ± 0.003 Å
• α: 90°
• β: 92.815 ± 0.003°
• γ: 90°
• Cell volume: 2470 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.0524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No