Information card for entry 4114755

Structure parameters

• Formula: C8 H12 I8 N4 S2
• Calculated formula: C8 H12 I8 N4 S2
• SMILES: I[I-]I.II.I[I-]I.S(Sc1[nH]cc[n+]1C)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: 7.9848 ± 0.0007 Å
• b: 11.861 ± 0.0011 Å
• c: 14.118 ± 0.0013 Å
• α: 80.29 ± 0.02°
• β: 85.29 ± 0.02°
• γ: 87.07 ± 0.02°
• Cell volume: 1312.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for all reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0445
• Goodness-of-fit parameter for all reflections: 0.708
• Goodness-of-fit parameter for significantly intense reflections: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No