Information card for entry 7215075

Structure parameters

• Formula: C8 H12 I2 N4 S2 Zn
• Calculated formula: C8 H12 I2 N4 S2 Zn
• SMILES: [Zn](I)(I)([S]=C1NC=CN1C)[S]=C1NC=CN1C
• Title of publication: Reactivity of the drug methimazole and its iodine adduct with elemental zinc
• Authors of publication: Isaia, Francesco; Aragoni, M. Carla; Arca, Massimiliano; Caltagirone, Claudia; Garau, Alessandra; Jones, Peter G.; Lippolis, Vito; Montis, Riccardo
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 3613
• a: 10.7697 ± 0.0011 Å
• b: 10.158 ± 0.0008 Å
• c: 29.054 ± 0.003 Å
• α: 90°
• β: 91.111 ± 0.004°
• γ: 90°
• Cell volume: 3177.9 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• 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: 0.0234
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections included in the refinement: 0.0412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No