Information card for entry 4114756

Structure parameters

• Formula: C16 H22 I8 N8 S4
• Calculated formula: C16 H22 I8 N8 S4
• SMILES: I[I-]I.II.[I-](I)I.S(Sc1[nH]cc[n+]1C)c1nccn1C.S(Sc1nccn1C)c1[nH]cc[n+]1C
• Title of publication: Anti-Thyroid Drug Methimazole: X-ray Characterization of Two Novel Ionic Disulfides Obtained from Its Chemical Oxidation by I2
• Authors of publication: M. Carla Aragoni; Massimiliano Arca; Francesco Demartin; Francesco A. Devillanova; Alessandra Garau; Francesco Isaia; Vito Lippolis; Gaetano Verani
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 4538 - 4539
• a: 14.278 ± 0.002 Å
• b: 13.516 ± 0.002 Å
• c: 20.452 ± 0.002 Å
• α: 90°
• β: 106.06 ± 0.01°
• γ: 90°
• Cell volume: 3792.8 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0978
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections: 0.1229
• Weighted residual factors for significantly intense reflections: 0.1147
• Goodness-of-fit parameter for all reflections: 0.927
• Goodness-of-fit parameter for significantly intense reflections: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No