Information card for entry 2234886

Structure parameters

• Chemical name: 5-[4-(1<i>H</i>-Imidazol-1-yl)phenyl]-1<i>H</i>-tetrazole
• Formula: C10 H8 N6
• Calculated formula: C10 H8 N6
• SMILES: n1(c2ccc(cc2)c2[nH]nnn2)cncc1
• Title of publication: 5-[4-(1<i>H</i>-Imidazol-1-yl)phenyl]-1<i>H</i>-tetrazole
• Authors of publication: Tong, Shao-Wei; Song, Wen-Dong; Li, Shi-Jie; Miao, Dong-Liang; An, Jing-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1274
• a: 3.7219 ± 0.0012 Å
• b: 16.429 ± 0.005 Å
• c: 7.791 ± 0.002 Å
• α: 90°
• β: 97.167 ± 0.006°
• γ: 90°
• Cell volume: 472.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.347
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes