Information card for entry 2203471

Structure parameters

• Common name: 4-Amino-3-(1,2,3,4,5-pentahydroxypentyl)-1,2,4-1H-triazole-5(4H)-thione
• Chemical name: 4-Amino-3-(1,2,3,4,5-pentahydroxylpentyl)-1,2,4-1H-triazol-5-thione
• Formula: C7 H14 N4 O5 S
• Calculated formula: C7 H14 N4 O5 S
• SMILES: S=C1NN=C(N1N)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
• Title of publication: 4-Amino-3-(1,2,3,4,5-pentahydroxypentyl)-1,2,4-1<i>H</i>-triazole-5(4<i>H</i>)-thione
• Authors of publication: Zhang, Li-Xue; Zhang, An-Jiang; Lei, Xin-Xiang; Zou, Kai-Huang; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o613 - o615
• a: 4.875 ± 0.001 Å
• b: 5.306 ± 0.002 Å
• c: 10.669 ± 0.003 Å
• α: 101.486 ± 0.004°
• β: 92.884 ± 0.004°
• γ: 90.339 ± 0.004°
• Cell volume: 270.07 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes