Information card for entry 2236489

Structure parameters

• Chemical name: 5-(1-Benzyl-1<i>H</i>-1,2,3-triazol-4-yl)-2,1,3-benzoxadiazole
• Formula: C15 H11 N5 O
• Calculated formula: C15 H11 N5 O
• SMILES: o1nc2c(n1)cc(cc2)c1nnn(c1)Cc1ccccc1
• Title of publication: 5-(1-Benzyl-1<i>H</i>-1,2,3-triazol-4-yl)-2,1,3-benzoxadiazole
• Authors of publication: Key, Jessie A.; Cairo, Christopher W.; McDonald, Robert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3130 - o3131
• a: 5.7526 ± 0.0004 Å
• b: 9.9261 ± 0.0006 Å
• c: 11.7012 ± 0.0008 Å
• α: 90.3799 ± 0.0007°
• β: 99.2517 ± 0.0007°
• γ: 103.29 ± 0.0007°
• Cell volume: 641.14 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0414
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes