Information card for entry 7225367

Structure parameters

• Chemical name: 3-ethyl-5-iodothiazole-2-thione
• Formula: C5 H6 I N S2
• Calculated formula: C5 H6 I N S2
• SMILES: IC1SC(=S)N(C=1)CC
• 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: 6.9028 ± 0.0013 Å
• b: 15.231 ± 0.003 Å
• c: 8.4906 ± 0.0016 Å
• α: 90°
• β: 108.101 ± 0.006°
• γ: 90°
• Cell volume: 848.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No