Information card for entry 4309911

Structure parameters

• Formula: C16 H14 Cl4 Fe I N2 S4
• Calculated formula: C16 H14 Cl4 Fe I N2 S4
• SMILES: [I+](=S=C1Sc2c(N1C)cccc2)=S=C1Sc2c(N1C)cccc2.[Fe](Cl)(Cl)(Cl)[Cl-]
• 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: 35.781 ± 0.002 Å
• b: 7.4761 ± 0.0005 Å
• c: 18.4677 ± 0.0012 Å
• α: 90°
• β: 107.219 ± 0.001°
• γ: 90°
• Cell volume: 4718.7 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.28
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No