Information card for entry 4033862

Structure parameters

• Formula: C17 H16 N6 O2 S
• Calculated formula: C17 H16 N6 O2 S
• SMILES: C(=N\NS(=O)(=O)c1ccc(cc1)C)(/C=N/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: 5.9826 ± 0.0005 Å
• b: 10.7112 ± 0.0011 Å
• c: 27.094 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1736.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No