Information card for entry 4036106

Structure parameters

• Common name: C18H12N3I
• Formula: C18 H12 I N3
• Calculated formula: C18 H12 I N3
• SMILES: Ic1cccc2cccc(n3ncc(n3)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: 23.8205 ± 0.0011 Å
• b: 11.7972 ± 0.0005 Å
• c: 11.1819 ± 0.0004 Å
• α: 90°
• β: 103.44 ± 0.0014°
• γ: 90°
• Cell volume: 3056.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No