Information card for entry 1557775

Structure parameters

• Formula: C16 H13 N3 O
• Calculated formula: C16 H13 N3 O
• SMILES: O=Cc1n(nnc1c1ccccc1)Cc1ccccc1
• Title of publication: Metal-free polycycloaddition of aldehyde-activated internal diynes and diazides toward post-functionalizable poly(formyl-1,2,3-triazole)s
• Authors of publication: Li, Baixue; Qin, Anjun; Tang, Ben Zhong
• Journal of publication: Polymer Chemistry
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 17
• Pages of publication: 3075 - 3083
• a: 13.1254 ± 0.0007 Å
• b: 8.1029 ± 0.0004 Å
• c: 12.686 ± 0.0007 Å
• α: 90°
• β: 109.249 ± 0.006°
• γ: 90°
• Cell volume: 1273.78 ± 0.13 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.045
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No