Information card for entry 2217986

Structure parameters

• Chemical name: 2-Propyl-4<i>H</i>-thiazolo[3,2-<i>a</i>][1,3,5]triazine-4-thione
• Formula: C8 H9 N3 S2
• Calculated formula: C8 H9 N3 S2
• SMILES: CCCc1nc(=S)n2c(n1)scc2
• Title of publication: 2-Propyl-4<i>H</i>-thiazolo[3,2-<i>a</i>][1,3,5]triazine-4-thione
• Authors of publication: Yunus, Uzma; Tahir, Muhammad Kalim; Bhatti, Moazzam Hussain; Wong, Wai-Yeung
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o722
• a: 9.324 ± 0.0007 Å
• b: 14.9973 ± 0.0011 Å
• c: 6.8063 ± 0.0005 Å
• α: 90°
• β: 95.505 ± 0.001°
• γ: 90°
• Cell volume: 947.37 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0262
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes