Information card for entry 2244162

Structure parameters

• Chemical name: 3-Phenyl-5<i>H</i>-1,4,2-dithiazole-5-thione
• Formula: C8 H5 N S3
• Calculated formula: C8 H5 N S3
• SMILES: S1N=C(SC1=S)c1ccccc1
• Title of publication: Synthesis and crystal structure of 3-phenyl-1,4,2-dithiazole-5-thione
• Authors of publication: Schriver, Melbourne J.; George, Tanner; Masuda, Jason D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 10
• a: 5.7955 ± 0.0004 Å
• b: 7.3789 ± 0.0005 Å
• c: 10.0344 ± 0.0007 Å
• α: 89.459 ± 0.003°
• β: 89.719 ± 0.002°
• γ: 78.956 ± 0.002°
• Cell volume: 421.15 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes