Information card for entry 4033860

Structure parameters

• Formula: C4 H4 N6
• Calculated formula: C4 H4 N6
• SMILES: c1cn(n2ccnn2)nn1
• Title of publication: Strategy for Extending the Nitrogen Chain: The Bis(1,2,3-triazole) Formation Reaction from Tosylhydrazones and <i>N</i>-Amino Azole.
• Authors of publication: Yang, Hongwei; Huang, Liping; Xu, Minxian; Tang, Yongxing; Wang, Bohan; Cheng, Guangbin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 10629 - 10634
• a: 14.014 ± 0.0018 Å
• b: 17.049 ± 0.002 Å
• c: 4.9969 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1193.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No