Information card for entry 2212760

Structure parameters

• Common name: 246TPST
• Chemical name: 2,4,6-tris(pyridin-2-ylsulfanyl)-1,3,5-triazine
• Formula: C18 H12 N6 S3
• Calculated formula: C18 H12 N6 S3
• SMILES: c1ccc(nc1)Sc1nc(nc(n1)Sc1ccccn1)Sc1ccccn1
• Title of publication: 2,4,6-Tris(pyridin-2-ylsulfanyl)-1,3,5-triazine
• Authors of publication: Galicia-López, Oscar; Morales-Morales, David; Hernández-Ortega, Simón
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1635 - o1637
• a: 10.2018 ± 0.0007 Å
• b: 16.7019 ± 0.0011 Å
• c: 22.1016 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3765.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 0.808
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes