Information card for entry 2216610

Structure parameters

• Chemical name: 2-(1H-Benzo[d]-1,2,3-triazol-1-yl)acetonitrile
• Formula: C8 H6 N4
• Calculated formula: C8 H6 N4
• SMILES: N#CCn1nnc2ccccc12
• Title of publication: 2-(1<i>H</i>-1,2,3-Benzotriazol-1-yl)acetonitrile
• Authors of publication: Xu, Xiong-Bin; Ye, Qiong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4607
• a: 8.2423 ± 0.0016 Å
• b: 9.833 ± 0.002 Å
• c: 10.631 ± 0.002 Å
• α: 88.13 ± 0.03°
• β: 72.07 ± 0.03°
• γ: 71.9 ± 0.03°
• Cell volume: 777.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes