Information card for entry 1504963

Structure parameters

• Formula: C14 H9 N5 O4
• Calculated formula: C14 H9 N5 O4
• SMILES: O=N(=O)c1c(n2nnc(c2)c2ccccc2)ccc(N(=O)=O)c1
• Title of publication: Efficient synthesis of N-2-aryl-1,2,3-triazole fluorophores via post-triazole arylation.
• Authors of publication: Liu, Yuxiu; Yan, Wuming; Chen, Yunfeng; Petersen, Jeffrey L.; Shi, Xiaodong
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 23
• Pages of publication: 5389 - 5392
• a: 13.7484 ± 0.001 Å
• b: 5.8038 ± 0.0005 Å
• c: 17.2869 ± 0.0014 Å
• α: 90°
• β: 90.155 ± 0.001°
• γ: 90°
• Cell volume: 1379.37 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No