Information card for entry 7225364

Structure parameters

• Formula: C3 H I S3
• Calculated formula: C3 H I S3
• SMILES: IC1SC(=S)SC=1
• 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: 4.2277 ± 0.0002 Å
• b: 11.0881 ± 0.0008 Å
• c: 14.3608 ± 0.0012 Å
• α: 90°
• β: 95.224 ± 0.005°
• γ: 90°
• Cell volume: 670.4 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1504
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.235
• Weighted residual factors for all reflections included in the refinement: 0.3345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.401
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No