Information card for entry 2241354

Structure parameters

• Chemical name: 4-({(1<i>E</i>,2<i>E</i>)-3-[3-(4-Fluorophenyl)-1-isopropyl-1<i>H</i>-indol-2-yl]allylidene}amino)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C22 H20 F N5 S
• Calculated formula: C22 H20 F N5 S
• SMILES: S=C1N(/N=C/C=C/c2n(c3ccccc3c2c2ccc(F)cc2)C(C)C)C=NN1
• Title of publication: Crystal structure of 4-({(1<i>E</i>,2<i>E</i>)-3-[3-(4-fluorophenyl)-1-isopropyl-1<i>H</i>-indol-2-yl]allylidene}amino)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Kulkarni, Ajaykumar D.; Rahman, Md. Lutfor; Mohd. Yusoff, Mashitah; Kwong, Huey Chong; Quah, Ching Kheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: 1525 - 1527
• a: 9.9283 ± 0.0004 Å
• b: 11.5343 ± 0.0005 Å
• c: 18.4694 ± 0.0007 Å
• α: 99.8886 ± 0.0013°
• β: 94.9582 ± 0.0014°
• γ: 98.4315 ± 0.0014°
• Cell volume: 2047.54 ± 0.14 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 ± 2 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: 0.0899
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes