Information card for entry 7127418

Structure parameters

• Formula: C18 H13 N5
• Calculated formula: C18 H13 N5
• SMILES: n1(nc(nc1c1ccncc1)c1ccncc1)c1ccccc1
• Title of publication: A practical base mediated synthesis of 1,2,4-triazoles enabled by a deamination annulation strategy.
• Authors of publication: Zhang, Chunyan; Liang, Zuyu; Jia, Xiaofei; Wang, Maorong; Zhang, Guoying; Hu, Mao-Lin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 91
• Pages of publication: 14215 - 14218
• a: 18.6944 ± 0.0003 Å
• b: 5.0904 ± 0.0001 Å
• c: 15.1667 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1443.29 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No