Information card for entry 4309912

Structure parameters

• Chemical name: [(benzimidazole-2-thione-di-iodine) (bis(benzimidazole-2-thio)iodonium)] (triiodide)
• Formula: C42 H36 I12 N12 S6
• Calculated formula: C42 H36 I12 N12 S6
• Title of publication: Synthesis, Structural Characterization, and Computational Studies of Novel Diiodine Adducts with the Heterocyclic Thioamides N-Methylbenzothiazole-2-thione and Benzimidazole-2-thione: Implications with the Mechanism of Action of Antithyroid Drugs
• Authors of publication: Ghada J. Corban; Sotiris K. Hadjikakou; Nick Hadjiliadis; Maciej Kubicki; Edward R. T. Tiekink; Ian S. Butler; Evangelos Drougas; Agnie M. Kosmas
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8617 - 8627
• a: 35.896 ± 0.004 Å
• b: 4.7238 ± 0.0006 Å
• c: 18.795 ± 0.002 Å
• α: 90°
• β: 97.325 ± 0.011°
• γ: 90°
• Cell volume: 3161 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1578
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No