Information card for entry 2210810

Structure parameters

• Chemical name: 1-benzyl-3-(benzylsulfanyl)-1H-1,2,4-triazole
• Formula: C16 H15 N3 S
• Calculated formula: C16 H15 N3 S
• SMILES: S(c1nn(cn1)Cc1ccccc1)Cc1ccccc1
• Title of publication: 1-Benzyl-3-(benzylsulfanyl)-1<i>H</i>-1,2,4-triazole
• Authors of publication: Mironova, Ekaterina V.; Gubaidullin, Aidar T.; Litvinov, Igor A.; Buzykin, Boris I.; Nabiullin, Vazyikh N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4460 - o4461
• a: 5.939 ± 0.0008 Å
• b: 25.276 ± 0.005 Å
• c: 9.567 ± 0.002 Å
• α: 90°
• β: 99.12 ± 0.01°
• γ: 90°
• Cell volume: 1418 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0642
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes