Information card for entry 2008086

Structure parameters

• Chemical name: 3-Methyl-4-amino-5-mercapto-1,2,4-triazole derivative of p-nitro phenylaldehyde
• Formula: C10 H9 N5 O2 S
• Calculated formula: C10 H9 N5 O2 S
• SMILES: S=C1NN=C(N1/N=C/c1ccc(N(=O)=O)cc1)C
• Title of publication: 4-Amino-3-methyl-1,2,4-triazole-5-thione derivative of <i>p</i>-nitrophenylaldehyde
• Authors of publication: Yuan-Fang Liu; Suchada Chantrapromma; S. Shanmuga Sundara Raj; Hoong-Kun Fun; Yin-Han Zhang; Fu-Xin Xie; Yu-Peng Tian; Shi-Sheng Ni
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 93 - 94
• a: 13.3256 ± 0.0005 Å
• b: 6.9775 ± 0.0003 Å
• c: 13.9402 ± 0.0006 Å
• α: 90°
• β: 113.881 ± 0.002°
• γ: 90°
• Cell volume: 1185.19 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1853
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections: 0.1687
• Weighted residual factors for significantly intense reflections: 0.1301
• Goodness-of-fit parameter for all reflections: 1.036
• Goodness-of-fit parameter for significantly intense reflections: 1.23
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes