Information card for entry 2235682

Structure parameters

• Chemical name: 3-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-<i>N</i>-phenyl- 5-[4-(piperidin-1-yl)phenyl]-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide dimethylformamide hemisolvate
• Formula: C32.5 H36.5 N7.6 O0.5 S
• Calculated formula: C32.5 H36.5 N7.5 O0.5 S
• Title of publication: 3-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-<i>N</i>-phenyl-5-[4-(piperidin-1-yl)phenyl]-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide dimethylformamide hemisolvate
• Authors of publication: Abdel-Wahab, Bakr F.; Mohamed, Hanan A.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o1985
• a: 42.077 ± 0.004 Å
• b: 5.9274 ± 0.0005 Å
• c: 12.0737 ± 0.0011 Å
• α: 90°
• β: 105.665 ± 0.009°
• γ: 90°
• Cell volume: 2899.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.2132
• Weighted residual factors for all reflections included in the refinement: 0.2139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes