Information card for entry 2233039

Structure parameters

• Chemical name: 1-[2-(1<i>H</i>-Benzimidazol-2-yl)ethyl]-1<i>H</i>-1,2,3-benzotriazole
• Formula: C15 H13 N5
• Calculated formula: C15 H13 N5
• SMILES: c1cccc2c1n(CCc1[nH]c3ccccc3n1)nn2
• Title of publication: 1-[2-(1<i>H</i>-Benzimidazol-2-yl)ethyl]-1<i>H</i>-1,2,3-benzotriazole
• Authors of publication: Zhang, Zhong; Lu, Wei; Wu, Difeng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3167
• a: 6.351 ± 0.0013 Å
• b: 20.83 ± 0.004 Å
• c: 9.901 ± 0.002 Å
• α: 90°
• β: 96.78 ± 0.03°
• γ: 90°
• Cell volume: 1300.7 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• 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: 0.1029
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes