Information card for entry 2205513

Structure parameters

• Chemical name: 2,4,6-tris(pyrimidin-2-ylsulfanyl)-1,3,5-triazine
• Formula: C15 H9 N9 S3
• Calculated formula: C15 H9 N9 S3
• SMILES: S(c1ncccn1)c1nc(Sc2ncccn2)nc(Sc2ncccn2)n1
• Title of publication: 2,4,6-Tris(pyrimidin-2-ylsulfanyl)-1,3,5-triazine
• Authors of publication: Zhang, Lei; Zhao, Xin-Hua; Wang, Xiao-Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1133 - o1134
• a: 9.02 ± 0.001 Å
• b: 18.233 ± 0.003 Å
• c: 11.219 ± 0.002 Å
• α: 90°
• β: 107.908 ± 0.002°
• γ: 90°
• Cell volume: 1755.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0613
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes