Information card for entry 2221495

Structure parameters

• Chemical name: 3-Methylsulfanyl-5-phenyl-4<i>H</i>-1,2,4-triazol-4-amine‒water (6/1)
• Formula: C54 H62 N24 O S6
• Calculated formula: C54 H62 N24 O S6
• Title of publication: 3-Methylsulfanyl-5-phenyl-4<i>H</i>-1,2,4-triazol-4-amine‒water (6/1)
• Authors of publication: Wu, Deng-Ze; Liu, Miao-Chang; Wu, Hua-Yue; Huang, Xiao-Bo; Li, Jian-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o676
• a: 23.0266 ± 0.0015 Å
• b: 23.0266 ± 0.0015 Å
• c: 10.519 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4830.2 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0898
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1921
• Weighted residual factors for all reflections included in the refinement: 0.2037
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes