Information card for entry 2218872

Structure parameters

• Chemical name: 3-Benzylsulfanyl-5-(4-phenyl-1<i>H</i>-1,2,3-triazol-1-ylmethyl)-4<i>H</i>- 1,2,4-triazol-4-amine
• Formula: C18 H17 N7 S
• Calculated formula: C18 H17 N7 S
• SMILES: S(c1nnc(n1N)Cn1nnc(c2ccccc2)c1)Cc1ccccc1
• Title of publication: 3-Benzylsulfanyl-5-(4-phenyl-1<i>H</i>-1,2,3-triazol-1-ylmethyl)-4<i>H</i>-1,2,4-triazol-4-amine
• Authors of publication: Chu, Qing-Zhu; Zhou, Huan-Ran; Zhang, Xiao-Ru
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1611
• a: 8.0487 ± 0.0015 Å
• b: 5.4689 ± 0.001 Å
• c: 38.721 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1704.4 ± 0.5 ų
• Cell temperature: 186.5 ± 0.2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes