Information card for entry 7225365

Structure parameters

• Formula: C7 I4.67 S7
• Calculated formula: C6.9999 I4.6667 S6.9999
• 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: 4.2308 ± 0.0008 Å
• b: 28.57 ± 0.006 Å
• c: 15.756 ± 0.003 Å
• α: 90°
• β: 95.7 ± 0.03°
• γ: 90°
• Cell volume: 1895.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0629
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No