Information card for entry 2231236

Structure parameters

• Chemical name: 5-(Pyridin-2-yl)-3,3'-bi(1<i>H</i>-1,2,4-triazole)
• Formula: C9 H7 N7
• Calculated formula: C9 H7 N7
• SMILES: n1c([nH]nc1c1nc[nH]n1)c1ncccc1
• Title of publication: 5-(Pyridin-2-yl)-3,3'-bi(1<i>H</i>-1,2,4-triazole)
• Authors of publication: Xu, Zhouqing; Zhao, Xinping; Wang, Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2037
• a: 12.372 ± 0.003 Å
• b: 7.5361 ± 0.0015 Å
• c: 10.007 ± 0.002 Å
• α: 90°
• β: 93.67 ± 0.004°
• γ: 90°
• Cell volume: 931.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0931
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes