Information card for entry 2005657

Structure parameters

• Chemical name: 2-(2-thioxo-1,3-thiazolidin-3-yl)4,5-dihydro-1,3-thiazole hydrochloride
• Formula: C6 H9 Cl N2 S3
• Calculated formula: C6 H9 Cl N2 S3
• SMILES: S=C1SCC[N+]1=C1SCCN1.[Cl-]
• Title of publication: 2-(2-Thioxo-1,3-thiazolidin-3-yl)-4,5-dihydro-1,3-thiazol-1-ium Chloride, C~6~H~9~N~2~S~3~^+^.Cl^{-^}
• Authors of publication: Raper, E. S.; Kubiak, M.; Głowiak, T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2908 - 2910
• a: 11.249 ± 0.002 Å
• b: 9.995 ± 0.002 Å
• c: 9.362 ± 0.002 Å
• α: 90°
• β: 111.25 ± 0.03°
• γ: 90°
• Cell volume: 981 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0424
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections: 0.1137
• Weighted residual factors for significantly intense reflections: 0.1137
• Goodness-of-fit parameter for all reflections: 1.097
• Goodness-of-fit parameter for significantly intense reflections: 1.097
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No