Information card for entry 2242583

Structure parameters

• Chemical name: 4-(4-Acetyl-5-methyl-1<i>H</i>-1,2,3-triazol-1-yl)benzonitrile
• Formula: C12 H10 N4 O
• Calculated formula: C12 H10 N4 O
• SMILES: O=C(c1nnn(c1C)c1ccc(cc1)C#N)C
• Title of publication: 4-(4-Acetyl-5-methyl-1<i>H</i>-1,2,3-triazol-1-yl)benzonitrile: crystal structure and Hirshfeld surface analysis
• Authors of publication: Zukerman-Schpector, Julio; Dias, Cássio da S.; Schwab, Ricardo S.; Jotani, Mukesh M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• Pages of publication: 1195 - 1200
• a: 11.8533 ± 0.0005 Å
• b: 6.8299 ± 0.0003 Å
• c: 14.7329 ± 0.0006 Å
• α: 90°
• β: 107.477 ± 0.001°
• γ: 90°
• Cell volume: 1137.67 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0485
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes