Information card for entry 2205989

Structure parameters

• Common name: 4-TPST
• Chemical name: 2,4,6-Tris(4-pyridylmethylsulfanyl)-1,3,5-triazine monohydrate
• Formula: C21 H20 N6 O S3
• Calculated formula: C21 H20 N6 O S3
• SMILES: S(c1nc(SCc2ccncc2)nc(SCc2ccncc2)n1)Cc1ccncc1.O
• Title of publication: 2,4,6-Tris(4-pyridylmethylsulfanyl)-1,3,5-triazine monohydrate
• Authors of publication: Amoore, Jarrod J. M.; Kepert, Cameron J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1900 - o1901
• a: 8.436 ± 0.001 Å
• b: 10.8759 ± 0.0012 Å
• c: 12.1904 ± 0.0014 Å
• α: 73.9052 ± 0.0018°
• β: 85.9455 ± 0.0019°
• γ: 81.3899 ± 0.0019°
• Cell volume: 1062 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes