Information card for entry 7225366

Structure parameters

• Chemical name: 3-ethyl-4,5-diiodothiazole-2(3H)-thione
• Formula: C5 H5 I2 N S2
• Calculated formula: C5 H5 I2 N S2
• SMILES: CCN1C(=S)SC(=C1I)I
• Title of publication: CS⋯I halogen bonding interactions in crystalline iodinated dithiole-2-thiones and thiazole-2-thiones
• Authors of publication: Le Gal, Yann; Lorcy, Dominique; Jeannin, Olivier; Barrière, Frédéric; Dorcet, Vincent; Lieffrig, Julien; Fourmigué, Marc
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 29
• Pages of publication: 5474
• a: 7.9979 ± 0.0003 Å
• b: 8.1038 ± 0.0003 Å
• c: 14.8354 ± 0.0005 Å
• α: 90°
• β: 96.761 ± 0.001°
• γ: 90°
• Cell volume: 954.85 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0332
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No