Information card for entry 4303620

Structure parameters

• Formula: C34 H40 Cl2 Cu4 Fe6 N2 O18 Te2
• Calculated formula: C34 H40 Cl2 Cu4 Fe6 N2 O18 Te2
• SMILES: C(#[O])[Fe]123456C(=O)[Cu]7895[Cu]5%10%112(C1=O)(C(=O)[Fe]135(C#[O])(C#[O])[Te]4[Fe]69%111([C]7%10=O)(C#[O])C#[O])[Cl][Cu]1234[C]5(=O)[Cu]679%102(C(=O)[Fe]2%1149(C#[O])(C1=O)[Fe]1357(C#[O])(C#[O])[Fe]%102(C6=O)(C#[O])(C#[O])[Te]%111)[Cl]8.[N+](CC)(CC)(CC)CC.[N+](CC)(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: 11.7406 ± 0.0003 Å
• b: 17.8279 ± 0.0005 Å
• c: 12.3063 ± 0.0004 Å
• α: 90°
• β: 92.422 ± 0.001°
• γ: 90°
• Cell volume: 2573.53 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• 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: 0.0859
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.1948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No