Information card for entry 8107494

Structure parameters

• Formula: C8 H4 I N S3
• Calculated formula: C8 H4 I N S3
• Title of publication: The crystal structure of 4-(4-iodophenyl)-5H-1,2,3-dithiazole-5-thione, C8H4INS3
• Authors of publication: Liao, Huiyang; Ni, Penghui
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 3
• Pages of publication: 559 - 561
• a: 11.806 ± 0.0019 Å
• b: 7.8961 ± 0.0014 Å
• c: 11.972 ± 0.002 Å
• α: 90°
• β: 110.981 ± 0.002°
• γ: 90°
• Cell volume: 1042.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0331
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No