Information card for entry 2311483

Structure parameters

• Chemical name: 4-Benzyl-1-(4-nitrophenyl)-1<i>H</i>-1,2,3-triazole
• Formula: C15 H12 N4 O2
• Calculated formula: C15 H12 N4 O2
• SMILES: c1(cn(c2ccc(cc2)N(=O)=O)nn1)Cc1ccccc1
• Title of publication: 4-Benzyl-1-(4-nitro-phen-yl)-1<i>H</i>-1,2,3-triazole: crystal structure and Hirshfeld analysis.
• Authors of publication: Zukerman-Schpector, Julio; Dallasta Pedroso, Sofia; Sousa Madureira, Lucas; Weber Paixão, Márcio; Ali, Akbar; Tiekink, Edward R. T.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 11
• Pages of publication: 1716 - 1720
• a: 5.1962 ± 0.0001 Å
• b: 10.7814 ± 0.0003 Å
• c: 24.0067 ± 0.0006 Å
• α: 90°
• β: 90.256 ± 0.002°
• γ: 90°
• Cell volume: 1344.9 ± 0.06 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No