Information card for entry 4036105

Structure parameters

• Formula: C26 H18 N6
• Calculated formula: C26 H18 N6
• SMILES: n1n(ncc1c1ccccc1)c1cccc2cccc(n3nc(cn3)c3ccccc3)c12
• Title of publication: Synthesis and characterization of bis-N-2-aryl triazole as a fluorophore.
• Authors of publication: Zhang, Yanwei; Ye, Xiaohan; Petersen, Jeffery L.; Li, Minyong; Shi, Xiaodong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 7
• Pages of publication: 3664 - 3669
• a: 11.3909 ± 0.0008 Å
• b: 12.0108 ± 0.0008 Å
• c: 30.282 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4143 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0929
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No