Information card for entry 4026488

Structure parameters

• Formula: C19 H12 N2 S
• Calculated formula: C19 H12 N2 S
• SMILES: s1c(ccc1)c1nc(c2n1cccc2)C#Cc1ccccc1
• 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: 19.809 ± 0.015 Å
• b: 10.437 ± 0.007 Å
• c: 15.931 ± 0.012 Å
• α: 90°
• β: 115.828 ± 0.009°
• γ: 90°
• Cell volume: 2965 ± 4 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1368
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.1994
• Weighted residual factors for all reflections included in the refinement: 0.3098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No