Information card for entry 2017448

Structure parameters

• Chemical name: 6-phenyl-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
• Formula: C9 H7 N3 O S
• Calculated formula: C9 H7 N3 O S
• SMILES: C1(=S)NN=C(C(=O)N1)c1ccccc1
• Title of publication: Two regioisomers of condensed thioheterocyclic triazine synthesized from 6-phenyl-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
• Authors of publication: Hori, Akiko; Ishida, Yasuhide; Kikuchi, Takahiro; Miyamoto, Kumiko; Sakaguchi, Hiroshi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o593 - o597
• a: 11.1891 ± 0.0011 Å
• b: 7.4401 ± 0.0007 Å
• c: 21.359 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1778.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes