Information card for entry 2237716

Structure parameters

• Chemical name: 4-[5-(4-Fluorophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydro-<i>1H</i>-pyrazol-3-yl]-5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazole
• Formula: C28 H23 F N6 S
• Calculated formula: C28 H23 F N6 S
• SMILES: s1cc(nc1N1N=C(CC1c1ccc(F)cc1)c1nnn(c1C)c1ccc(cc1)C)c1ccccc1
• Title of publication: 4-[5-(4-Fluorophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydro-1<i>H</i>-pyrazol-3-yl]-5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazole
• 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: o618
• a: 17.7373 ± 0.0018 Å
• b: 7.8367 ± 0.0007 Å
• c: 19.4159 ± 0.0018 Å
• α: 90°
• β: 109.323 ± 0.011°
• γ: 90°
• Cell volume: 2546.8 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1361
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1771
• Weighted residual factors for all reflections included in the refinement: 0.2317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes