Information card for entry 4303618

Structure parameters

• Formula: C34 H40 Br Cu3 Fe6 N2 O18 Te2
• Calculated formula: C34 H40 Br Cu3 Fe6 N2 O18 Te2
• SMILES: [Te]123[Cu]45678[Te]9%10%11[Cu]%12%13%145([Br][Cu]5%15%164[Fe]41([Fe]12([Fe]3654(C%16=O)(C1=O)C8=O)(C#[O])(C#[O])C#[O])(C%15=O)(C#[O])C#[O])[Fe]179([Fe]%10%12([Fe]%111(C#[O])(C#[O])C#[O])(C%14=O)(C#[O])C#[O])(C%13=O)(C#[O])C#[O].[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: 17.5999 ± 0.0003 Å
• b: 8.994 ± 0.0001 Å
• c: 32.2236 ± 0.0006 Å
• α: 90°
• β: 96.358 ± 0.001°
• γ: 90°
• Cell volume: 5069.41 ± 0.14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1152
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.2074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No