Information card for entry 2241126

Structure parameters

• Chemical name: 5-Amino-<i>N</i>-phenyl-3<i>H</i>-1,2,4-dithiazol-3-iminium chloride
• Formula: C8 H8 Cl N3 S2
• Calculated formula: C8 H8 Cl N3 S2
• SMILES: s1[s+]c(nc1N)Nc1ccccc1.[Cl-]
• Title of publication: Crystal structures of 5-amino-<i>N</i>-phenyl-3<i>H</i>-1,2,4-dithiazol-3-iminium chloride and 5-amino-<i>N</i>-(4-chlorophenyl)-3<i>H</i>-1,2,4-dithiazol-3-iminium chloride monohydrate
• Authors of publication: Yeo, Chien Ing; Tan, Yee Seng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: 1159 - 1164
• a: 6.5702 ± 0.0004 Å
• b: 10.8637 ± 0.0007 Å
• c: 14.4964 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1034.7 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes