Information card for entry 2221963

Structure parameters

• Chemical name: 4-[(<i>E</i>)-4-Bromobenzylideneamino]-3-[1-(4-isobutylphenyl)ethyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C21 H23 Br N4 S
• Calculated formula: C21 H23 Br N4 S
• Title of publication: 4-[(<i>E</i>)-4-Bromobenzylideneamino]-3-[1-(4-isobutylphenyl)ethyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Fun, Hoong-Kun; Jebas, Samuel Robinson; Sujith, K. V.; Kalluraya, Balakrishna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1340 - o1341
• a: 5.5791 ± 0.0002 Å
• b: 11.3052 ± 0.0003 Å
• c: 17.3688 ± 0.0004 Å
• α: 75.421 ± 0.001°
• β: 86.614 ± 0.001°
• γ: 79.616 ± 0.001°
• Cell volume: 1042.75 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes