Information card for entry 7022201

Structure parameters

• Formula: C43 H38 Fe4 O10 P2 Te4
• Calculated formula: C43 H38 Fe4 O10 P2 Te4
• SMILES: [Te]12[Fe]3([Te]([Fe]13([P](c1ccccc1)(c1ccccc1)CCC[P]([Fe]13([Te]4[Fe]3([Te]1CCC4)(C#[O])(C#[O])C#[O])(C#[O])C#[O])(c1ccccc1)c1ccccc1)(C#[O])C#[O])CCC2)(C#[O])(C#[O])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: 16.958 ± 0.003 Å
• b: 16.13 ± 0.002 Å
• c: 17.901 ± 0.003 Å
• α: 90°
• β: 94.392 ± 0.003°
• γ: 90°
• Cell volume: 4882.1 ± 1.3 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: 0.0502
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No