Information card for entry 1555098

Structure parameters

• Formula: C23 H16 N4
• Calculated formula: C23 H16 N4
• SMILES: c1c(ccc(c1)C#N)n1c(c(/C=C/c2ccccc2)nn1)c1ccccc1
• Title of publication: Reaction engineering and photophysical studies of fully enriched C-vinyl-1,2,3-triazoles
• Authors of publication: Surendra Reddy, G.; Ramachary, Dhevalapally B.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 21
• Pages of publication: 3620
• a: 13.055 ± 0.005 Å
• b: 13.601 ± 0.005 Å
• c: 10.697 ± 0.005 Å
• α: 90 ± 0.005°
• β: 100.788 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1865.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.1755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No