Information card for entry 4309910

Structure parameters

• Chemical name: N-methyl-benzothiazole-2-thione-di-iodine
• Formula: C8 H7 I2 N S2
• Calculated formula: C8 H7 I2 N S2
• SMILES: I(I)=S=C1Sc2c(N1C)cccc2
• 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: 12.5147 ± 0.0013 Å
• b: 22.536 ± 0.003 Å
• c: 4.2994 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1212.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1768
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0303
• Weighted residual factors for all reflections included in the refinement: 0.0456
• Goodness-of-fit parameter for all reflections included in the refinement: 0.79
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No