Information card for entry 1544663

Structure parameters

• Chemical name: 1-[({5-[(4-Methylphenoxy)methyl]-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl}sulfanyl)methyl]-1<i>H</i>-benzo[<i>d</i>][1,2,3]triazole
• Formula: C23 H20 N6 O S
• Calculated formula: C23 H20 N6 O S
• SMILES: S(c1n(c(nn1)COc1ccc(cc1)C)c1ccccc1)Cn1nnc2c1cccc2
• Title of publication: 1-[({5-[(4-Methylphenoxy)methyl]-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl}sulfanyl)methyl]-1<i>H</i>-benzo[<i>d</i>][1,2,3]triazole
• Authors of publication: Mohamed, Shaaban K.; Al-Taifi, Elham A.; Akkurt, Mehmet; Mague, Joel T.; Bakhit, Etiafy M.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 11
• Pages of publication: x161867
• a: 13.4306 ± 0.0013 Å
• b: 7.3467 ± 0.0007 Å
• c: 21.643 ± 0.002 Å
• α: 90°
• β: 103.299 ± 0.001°
• γ: 90°
• Cell volume: 2078.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes