Information card for entry 4033859

Structure parameters

• Formula: C11 H12 N6 O2 S
• Calculated formula: C11 H12 N6 O2 S
• SMILES: C(/C=N/n1ccnn1)=N\NS(=O)(=O)c1ccc(cc1)C
• 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: 13.2992 ± 0.0009 Å
• b: 9.3014 ± 0.0006 Å
• c: 11.1624 ± 0.0007 Å
• α: 90°
• β: 107.772 ± 0.003°
• γ: 90°
• Cell volume: 1314.91 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0604
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No