Information card for entry 2210602

Structure parameters

• Chemical name: 5-Phenyl-3-[3-(5-phenyl-1,2,4-triazin-3-ylsulfanyl)propylsulfanyl]- 1,2,4-triazine
• Formula: C21 H18 N6 S2
• Calculated formula: C21 H18 N6 S2
• Title of publication: 5-Phenyl-3-[3-(5-phenyl-1,2,4-triazin-3-ylsulfanyl)propylsulfanyl]-1,2,4-triazine
• Authors of publication: Li-Rong Wen; Jian-Xia Zhou; Peng Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4704 - o4705
• a: 18.204 ± 0.008 Å
• b: 11.495 ± 0.005 Å
• c: 9.692 ± 0.005 Å
• α: 90°
• β: 102.483 ± 0.008°
• γ: 90°
• Cell volume: 1980.2 ± 1.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes