Information card for entry 1505129

Structure parameters

• Formula: C16 H13 N3 O
• Calculated formula: C16 H13 N3 O
• SMILES: O=C(c1nnn(c1)Cc1ccccc1)c1ccccc1
• Title of publication: Click Polymerization: Facile Synthesis of Functional Poly(aroyltriazole)s by Metal-Free, Regioselective 1,3-Dipolar Polycycloaddition
• Authors of publication: Qin, Anjun; Jim, Cathy K. W.; Lu, Weixin; Lam, Jacky W. Y.; Häussler, Matthias; Dong, Yongqiang; Sung, Herman H. Y.; Williams, Ian D.; Wong, George K. L.; Tang, Ben Zhong
• Journal of publication: Macromolecules
• Year of publication: 2007
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 2308
• a: 10.921 ± 0.003 Å
• b: 11.414 ± 0.003 Å
• c: 11.879 ± 0.003 Å
• α: 86.788 ± 0.005°
• β: 63.327 ± 0.005°
• γ: 86.606 ± 0.006°
• Cell volume: 1320.1 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1978
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No