Information card for entry 2209501

Structure parameters

• Chemical name: 4-Amino-6-phenyl-3-thioxo-2,3-dihydro-1,2,4-triazin-5(4H)-one
• Formula: C9 H8 N4 O S
• Calculated formula: C9 H8 N4 O S
• SMILES: S=C1NN=C(C(=O)N1N)c1ccccc1
• Title of publication: 4-Amino-6-phenyl-3-thioxo-2,3-dihydro-1,2,4-triazin-5(4<i>H</i>)-one
• Authors of publication: Ray J. Butcher; Yathirajan, H. S.; Anilkumar, H.G.; Ashalatha, B.V.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2702 - o2704
• a: 6.5965 ± 0.0011 Å
• b: 7.0573 ± 0.0012 Å
• c: 21.238 ± 0.004 Å
• α: 81.061 ± 0.003°
• β: 89.307 ± 0.004°
• γ: 75.444 ± 0.003°
• Cell volume: 945 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes