Information card for entry 4303619

Structure parameters

• Formula: C34 H40 Cu3 Fe6 I N2 O18 Te2
• Calculated formula: C34 H40 Cu3 Fe6 I N2 O18 Te2
• SMILES: C1(=O)[Fe]234(C#[O])(C#[O])[Fe]5(C#[O])(C#[O])(C#[O])[Fe]6782(C#[O])(C#[O])C(=O)[Cu]29147[Te]356[Cu]1382[Fe]2456(C(=O)[Cu]7836(C(=O)[Fe]347(C#[O])(C#[O])[Fe]2(C#[O])(C#[O])(C#[O])[Te]1583)[I]9)(C#[O])C#[O].C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC
• Title of publication: Copper Halide-Incorporated Tellurium-Iron Carbonyl Complexes: Transformation, Electrochemical Properties, and Theoretical Calculations
• Authors of publication: Bo-Gaun Chen; Chia-Hua Ho; Chang-Ju Lee; Minghuey Shieh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 10757 - 10768
• a: 13.5631 ± 0.0002 Å
• b: 21.7605 ± 0.0004 Å
• c: 17.2648 ± 0.0003 Å
• α: 90°
• β: 98.83 ± 0.001°
• γ: 90°
• Cell volume: 5035.14 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No