Information card for entry 1550628

Structure parameters

• Chemical name: 3-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Formula: C20 H17 N5 O
• Calculated formula: C20 H17 N5 O
• SMILES: Cc1ccc(cc1)n1c(c(c2c(cn(c3ccccc3)n2)C=O)nn1)C
• Title of publication: 3-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Authors of publication: El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alqahtani, Alaa; Hegazy, Amany S.; Kariuki, Benson M.
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 2
• Pages of publication: x190217
• a: 9.7894 ± 0.0007 Å
• b: 10.983 ± 0.0006 Å
• c: 17.2596 ± 0.0008 Å
• α: 93.49 ± 0.004°
• β: 95.702 ± 0.005°
• γ: 107.729 ± 0.006°
• Cell volume: 1750.67 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1244
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes