Information card for entry 1550028

Structure parameters

• Chemical name: 5-Methyl-1-(4-methylphenyl)-<i>N</i>'-[1-(thiophen-2-yl)ethylidene]-1<i>H</i>-1,2,3-triazole-4-carbohydrazide
• Formula: C17 H17 N5 O S
• Calculated formula: C17 H17 N5 O S
• SMILES: c1ccc(C(=N\NC(=O)c2c(C)n(c3ccc(cc3)C)nn2)\C)s1
• Title of publication: 5-Methyl-1-(4-methylphenyl)-N′-[1-(thiophen-2-yl)ethylidene]-1H-1,2,3-triazole-4-carbohydrazide
• Authors of publication: El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Yousif, Emad; Hegazy, Amany S.; Kariuki, Benson M.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 10
• Pages of publication: x181379
• a: 9.0292 ± 0.0007 Å
• b: 9.864 ± 0.001 Å
• c: 10.8754 ± 0.0009 Å
• α: 111.021 ± 0.009°
• β: 105.103 ± 0.008°
• γ: 96.945 ± 0.007°
• Cell volume: 847.86 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1076
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes