Information card for entry 1548800

Structure parameters

• Chemical name: (<i>E</i>)-1-[5-Methyl-1-(<i>p</i>-tolyl)-1<i>H</i>-1,2,3-triazol-4-yl]-3-{3-[5-methyl-1-(<i>p</i>-tolyl)-1<i>H</i>-1,2,3-triazol-4-yl]-1-phenyl-1<i>H</i>-pyrazol-4-yl}prop-2-en-1-one
• Formula: C32 H28 N8 O
• Calculated formula: C32 H28 N8 O
• SMILES: O=C(/C=C/c1c(nn(c1)c1ccccc1)c1nnn(c2ccc(cc2)C)c1C)c1nnn(c1C)c1ccc(cc1)C
• Title of publication: (<i>E</i>)-1-[5-Methyl-1-(<i>p</i>-tolyl)-1<i>H</i>-1,2,3-triazol-4-yl]-3-{3-[5-methyl-1-(<i>p</i>-tolyl)-1<i>H</i>-1,2,3-triazol-4-yl]-1-phenyl-1<i>H</i>-pyrazol-4-yl}prop-2-en-1-one
• Authors of publication: Abu El-Enin, Mohammed Abu Bakr; Abdel-Wahab, Bakr F.; Baashen, Mohammed; Ghabbour, Hazem A.; El-Hiti, Gamal A.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 12
• Pages of publication: x171729
• a: 6.6115 ± 0.0004 Å
• b: 15.2036 ± 0.0009 Å
• c: 15.3021 ± 0.0008 Å
• α: 63.536 ± 0.002°
• β: 83.76 ± 0.002°
• γ: 85.214 ± 0.002°
• Cell volume: 1367.75 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0909
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes