Information card for entry 2241127

Structure parameters

• Chemical name: 5-Amino-<i>N</i>-(4-chlorophenyl)-3<i>H</i>-1,2,4-dithiazol-3-iminium chloride monohydrate
• Formula: C8 H9 Cl2 N3 O S2
• Calculated formula: C8 H9 Cl2 N3 O S2
• 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: 17.0581 ± 0.0007 Å
• b: 14.166 ± 0.0007 Å
• c: 10.3215 ± 0.0004 Å
• α: 90°
• β: 101.084 ± 0.004°
• γ: 90°
• Cell volume: 2447.61 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes