Information card for entry 4036104

Structure parameters

• Formula: C28 H19 N7 O
• Calculated formula: C28 H19 N7 O
• SMILES: O(c1ccc(c2nn(nc2)c2cccc3cccc(n4nc(cn4)c4ccc(cc4)C#N)c23)cc1)C
• 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: 10.2477 ± 0.0004 Å
• b: 10.8191 ± 0.0004 Å
• c: 11.3109 ± 0.0004 Å
• α: 79.0525 ± 0.0011°
• β: 66.6749 ± 0.0011°
• γ: 76.9949 ± 0.0012°
• Cell volume: 1114.88 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0803
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No