Information card for entry 1566320

Structure parameters

• Formula: C10 H5 Cl N2 O2 S3
• Calculated formula: C10 H5 Cl N2 O2 S3
• SMILES: c1(ccccc1)S(=O)(=O)Sc1c(C#N)snc1Cl
• Title of publication: Reaction of 4,5-Dichloro-1,2,3-dithiazolium Chloride with 2-(Phenylsulfonyl)acetonitrile
• Authors of publication: Plakas, Konstantinos; Kalogirou, Andreas S.; Kourtellaris, Andreas; Koutentis, Panayiotis A.
• Journal of publication: Molbank
• Year of publication: 2022
• Journal volume: 2022
• Journal issue: 1
• Pages of publication: M1322
• a: 14.6146 ± 0.0012 Å
• b: 15.4871 ± 0.0008 Å
• c: 5.3576 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1212.63 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No