Information card for entry 7022203

Structure parameters

• Formula: C50 H40 Fe5 O10 P2 Te4
• Calculated formula: C50 H40 Fe5 O10 P2 Te4
• SMILES: [Te]12[Fe]3([Te]([Fe]13([P]([c]13[cH]4[Fe]56789%101([cH]3[cH]5[cH]46)[c]1([P]([Fe]34([Te]5[Fe]4([Te]3CCC5)(C#[O])(C#[O])C#[O])(C#[O])C#[O])(c3ccccc3)c3ccccc3)[cH]7[cH]8[cH]9[cH]%101)(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: 12.113 ± 0.0013 Å
• b: 14.051 ± 0.0014 Å
• c: 16.731 ± 0.0016 Å
• α: 102.633 ± 0.002°
• β: 90.525 ± 0.003°
• γ: 107.902 ± 0.003°
• Cell volume: 2635.2 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No