Information card for entry 4026487

Structure parameters

• Formula: C20 H13 N3
• Calculated formula: C20 H13 N3
• SMILES: n12c(nc(c1cccc2)C#Cc1ccccc1)c1ncccc1
• Title of publication: 1-Alkynyl- and 1-Alkenyl-3-arylimidazo[1,5-a]pyridines: Synthesis, Photophysical Properties, and Observation of a Linear Correlation between the Fluorescent Wavelength and Hammett Substituent Constants
• Authors of publication: Eiji Yamaguchi; Fumitoshi Shibahara; Toshiaki Murai
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 6146 - 6158
• a: 7.9149 ± 0.0018 Å
• b: 13.363 ± 0.003 Å
• c: 14.764 ± 0.004 Å
• α: 90°
• β: 97.933 ± 0.003°
• γ: 90°
• Cell volume: 1546.6 ± 0.6 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No