Information card for entry 2205905

Structure parameters

• Chemical name: N-Hydroxy-4,5-dimethylthiazole-2(3H)-thione hemihydrate
• Formula: C5 H8 N O1.5 S2
• Calculated formula: C5 H8 N O1.5 S2
• SMILES: C1(=S)N(C(=C(C)S1)C)O.O
• Title of publication: <i>N</i>-Hydroxy-4,5-dimethylthiazole-2(3<i>H</i>)-thione hemihydrate
• Authors of publication: Hartung, Jens; Daniel, Kristina; Gottwald, Thomas; Svoboda, Ingrid; Fuess, Hartmut
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1741 - o1743
• a: 25.564 ± 0.001 Å
• b: 4.141 ± 0.002 Å
• c: 15 ± 0.002 Å
• α: 90°
• β: 103.08 ± 0.02°
• γ: 90°
• Cell volume: 1546.7 ± 0.8 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• 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: 0.0461
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes