Information card for entry 2230084

Structure parameters

• Chemical name: 4-Methylsulfanyl-6-(4-pyridyl)-1,3,5-triazin-2-amine
• Formula: C9 H9 N5 S
• Calculated formula: C9 H9 N5 S
• SMILES: n1c(nc(nc1c1ccncc1)N)SC
• Title of publication: 4-Methylsulfanyl-6-(4-pyridyl)-1,3,5-triazin-2-amine
• Authors of publication: Wu, Ya-Pan; Tang, Long; Fu, Feng; Liu, Qi-Rui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1143
• a: 3.9002 ± 0.0011 Å
• b: 10.111 ± 0.003 Å
• c: 25.143 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 991.5 ± 0.5 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: 0.0633
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes