Information card for entry 2204726

Structure parameters

• Chemical name: 1,3,5-Trichloro-1λ^6^,2,4,6-thiatriazin-1-one
• Formula: C2 Cl3 N3 O S
• Calculated formula: C2 Cl3 N3 O S
• SMILES: ClC1=NC(=NS(Cl)(=O)=N1)Cl
• Title of publication: 1,3,5-Trichloro-1λ^6^,2,4,6-thiatriazin-1-one
• Authors of publication: Clark, Timothy J.; Lough, Alan J.; Chivers, Tristram; Manners, Ian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2402 - o2403
• a: 18.627 ± 0.0003 Å
• b: 7.316 ± 0.0001 Å
• c: 21.234 ± 0.0005 Å
• α: 90°
• β: 93.184 ± 0.0007°
• γ: 90°
• Cell volume: 2889.2 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0504
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes