Information card for entry 2222196

Structure parameters

• Chemical name: 4-(4-Oxopent-2-en-2-ylamino)-1,2,4-triazol-1-ium-5-thiolate
• Formula: C8 H12 N4 O S
• Calculated formula: C8 H12 N4 O S
• SMILES: CC(=C\C(=O)C)\NN1C(C)=NNC1=S
• Title of publication: 4-(4-Oxopent-2-en-2-ylamino)-1,2,4-triazol-1-ium-5-thiolate
• Authors of publication: Zhu, Xing-Cheng; Zhang, Qi-Long; Zhang, Yun-Qian; Zhu, Bi-Xue
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1458
• a: 10.62 ± 0.006 Å
• b: 9.52 ± 0.005 Å
• c: 10.764 ± 0.005 Å
• α: 90°
• β: 99.56 ± 0.014°
• γ: 90°
• Cell volume: 1073.2 ± 1 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: 0.0472
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes