Information card for entry 2222502

Structure parameters

• Chemical name: Tris(2-hydroxyethyl)ammonium 1,3-benzothiazole-2-thiolate
• Formula: C13 H20 N2 O3 S2
• Calculated formula: C13 H20 N2 O3 S2
• SMILES: c1([S-])nc2c(cccc2)s1.C(CO)[NH+](CCO)CCO
• Title of publication: Tris(2-hydroxyethyl)ammonium 1,3-benzothiazole-2-thiolate
• Authors of publication: Zhu, Ji-Qin; Fang, Hua-Cai; Chen, Bi-Yun; Feng, Mao-Song; Li, Jing-Ning
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1640
• a: 16.496 ± 0.002 Å
• b: 5.7184 ± 0.0008 Å
• c: 17.462 ± 0.003 Å
• α: 90°
• β: 111.524 ± 0.002°
• γ: 90°
• Cell volume: 1532.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0498
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes