Information card for entry 2203581

Structure parameters

• Chemical name: 3-(1H-1,2,4-Triazole-3-ylsulfanylmethyl)benzoic acid
• Formula: C10 H9 N3 O2 S
• Calculated formula: C10 H9 N3 O2 S
• SMILES: c1nc(n[nH]1)SCc1cc(C(=O)O)ccc1
• Title of publication: 3-(1<i>H</i>-1,2,4-Triazol-3-ylsulfanylmethyl)benzoic acid
• Authors of publication: Han, Lei; Zhou, You-Fu; Wang, Rui-Hu; Hong, Mao-Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o813 - o814
• a: 5.5079 ± 0.0001 Å
• b: 13.1233 ± 0.0006 Å
• c: 14.3414 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1036.62 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.261
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes