Information card for entry 2202907

Structure parameters

• Chemical name: 5-Amino-1,3-benzothiazole-2(3H)-thione
• Formula: C7 H6 N2 S2
• Calculated formula: C7 H6 N2 S2
• SMILES: S1C(=S)Nc2c1ccc(N)c2
• Title of publication: 5-Amino-1,3-benzothiazole-2(3<i>H</i>)-thione
• Authors of publication: Zhong, Hui-Ping; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1599 - o1600
• a: 5.1041 ± 0.0002 Å
• b: 20.3859 ± 0.0007 Å
• c: 15.3378 ± 0.0005 Å
• α: 90°
• β: 96.279 ± 0.002°
• γ: 90°
• Cell volume: 1586.35 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.091
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes