Information card for entry 1504962

Structure parameters

• Formula: C38 H28 N6
• Calculated formula: C38 H28 N6
• SMILES: n1n(nc(c1c1ccccc1)C(=C)c1ccccc1)c1ccc(n2nc(c(n2)C(=C)c2ccccc2)c2ccccc2)cc1
• 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: 19.571 ± 0.002 Å
• b: 5.6984 ± 0.0006 Å
• c: 26.64 ± 0.003 Å
• α: 90°
• β: 93.686 ± 0.002°
• γ: 90°
• Cell volume: 2964.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No