Information card for entry 2233174

Structure parameters

• Chemical name: 4-(4-Bromophenyl)-1-(2,6-difluorobenzyl)-3-(3,4,5-trimethoxyphenyl)-1<i>H</i>- 1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C24 H20 Br F2 N3 O3 S
• Calculated formula: C24 H20 Br F2 N3 O3 S
• SMILES: Brc1ccc(N2C(=NN(C2=S)Cc2c(F)cccc2F)c2cc(OC)c(OC)c(OC)c2)cc1
• Title of publication: 4-(4-Bromophenyl)-1-(2,6-difluorobenzyl)-3-(3,4,5-trimethoxyphenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Fun, Hoong-Kun; Ooi, Chin Wei; Chandrakantha, B.; Isloor, Arun M.; Shetty, Prakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o89
• a: 17.6694 ± 0.0018 Å
• b: 15.5299 ± 0.0016 Å
• c: 18.0855 ± 0.0019 Å
• α: 90°
• β: 102.955 ± 0.002°
• γ: 90°
• Cell volume: 4836.4 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1213
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes