Information card for entry 2236713

Structure parameters

• Chemical name: 2-[4-(1<i>H</i>-1,2,4-Triazol-1-yl)phenyl]-1<i>H</i>-benzimidazole
• Formula: C15 H11 N5
• Calculated formula: C15 H11 N5
• SMILES: n1c2c([nH]c1c1ccc(n3ncnc3)cc1)cccc2
• Title of publication: 2-[4-(1<i>H</i>-1,2,4-Triazol-1-yl)phenyl]-1<i>H</i>-benzimidazole
• Authors of publication: Cheng, Long-Huai; Zheng, Zheng; Han, Zhi-Li; Wu, Zhi-Chao; Zhou, Hong-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2890
• a: 8.323 ± 0.005 Å
• b: 10.002 ± 0.005 Å
• c: 30.068 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2503 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes