Information card for entry 4033861

Structure parameters

• Formula: C10 H8 N6
• Calculated formula: C10 H8 N6
• SMILES: c1(cn(nn1)n1ccnn1)c1ccccc1
• 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: 5.5409 ± 0.0006 Å
• b: 8.9312 ± 0.0011 Å
• c: 10.2919 ± 0.0013 Å
• α: 90°
• β: 93.877 ± 0.005°
• γ: 90°
• Cell volume: 508.15 ± 0.11 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 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: 0.049
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No