Information card for entry 8102858

Structure parameters

• Chemical name: 1H-1,2,4-triazole-3-mercaptoacetic acid
• Formula: C4 H5 N3 O2 S
• Calculated formula: C4 H5 N3 O2 S
• SMILES: c1(n[nH]cn1)SCC(=O)O
• Title of publication: Crystal structure of 1H-1,2,4-triazole-3-mercaptoacetic acid, C4H5N3O2S
• Authors of publication: Yu-Ting Wang; Rong-Sheng Xin; Jian-Ge Wang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 4
• Pages of publication: 751
• a: 10.145 ± 0.004 Å
• b: 9.052 ± 0.004 Å
• c: 14.833 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1362.2 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No