Information card for entry 1546670

Structure parameters

• Chemical name: 4-[(1<i>H</i>-Imidazol-1-yl)methyl]-1-(4-nitrobenzyl)-1<i>H</i>-1,2,3-triazole
• Formula: C13 H12 N6 O2
• Calculated formula: C13 H12 N6 O2
• SMILES: O=N(=O)c1ccc(cc1)Cn1nnc(c1)Cn1ccnc1
• Title of publication: 4-[(1<i>H</i>-Imidazol-1-yl)methyl]-1-(4-nitrobenzyl)-1<i>H</i>-1,2,3-triazole
• Authors of publication: Sahbi, Azzeddine; Mague, Joel T.; Ben-Tama, Abdeslem; El Hadrami, El Mestafa; Gaamoussi, Issam; Ouzidan, Younes
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 4
• Pages of publication: x170515
• a: 20.333 ± 0.0004 Å
• b: 14.2764 ± 0.0003 Å
• c: 4.5089 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1308.85 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes