Information card for entry 2215312

Structure parameters

• Chemical name: 2-phenyl-4H-thiazolo[3,2-a][1,3,5]triazine-4-thione
• Formula: C11 H7 N3 S2
• Calculated formula: C11 H7 N3 S2
• SMILES: S1C=CN2C1=NC(=NC2=S)c1ccccc1
• Title of publication: 2-Phenyl-4<i>H</i>-thiazolo[3,2-<i>a</i>][1,3,5]triazine-4-thione
• Authors of publication: Yunus, Uzma; Tahir, Mohammad Kalim; Bhatti, Moazzam Hussain; Ali, Saqib; Helliwell, Madeleine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3690 - o3690
• a: 6.847 ± 0.003 Å
• b: 10.839 ± 0.004 Å
• c: 14.11 ± 0.006 Å
• α: 90°
• β: 101.622 ± 0.006°
• γ: 90°
• Cell volume: 1025.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0358
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes