Information card for entry 2233121

Structure parameters

• Chemical name: 3-Benzylsulfanyl-1<i>H</i>-1,2,4-triazol-5-amine
• Formula: C9 H10 N4 S
• Calculated formula: C9 H10 N4 S
• SMILES: c1(ccccc1)CSc1n[nH]c(n1)N
• Title of publication: 3-Benzylsulfanyl-1<i>H</i>-1,2,4-triazol-5-amine
• Authors of publication: Zhang, Shuai; Liu, Pei-Jiang; Ma, Dong-Sheng; Hou, Guang-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o83
• a: 9.87 ± 0.002 Å
• b: 9.637 ± 0.0019 Å
• c: 10.398 ± 0.002 Å
• α: 90°
• β: 90.18 ± 0.03°
• γ: 90°
• Cell volume: 989 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0868
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes