Information card for entry 2237641

Structure parameters

• Chemical name: 5-(4-Fluorophenyl)-3-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-<i>N</i>-phenyl-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
• Formula: C26 H23 F N6 S
• Calculated formula: C26 H23 F N6 S
• SMILES: S=C(Nc1ccccc1)N1N=C(CC1c1ccc(F)cc1)c1nnn(c1C)c1ccc(cc1)C
• Title of publication: 5-(4-Fluorophenyl)-3-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-<i>N</i>-phenyl-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
• Authors of publication: Abdel-Wahab, Bakr F.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o619
• a: 6.5449 ± 0.0005 Å
• b: 26.103 ± 0.0017 Å
• c: 14.3818 ± 0.0008 Å
• α: 90°
• β: 100.604 ± 0.007°
• γ: 90°
• Cell volume: 2415 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0981
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes