Information card for entry 4029214

Structure parameters

• Formula: C21 H14 N2 O S
• Calculated formula: C21 H14 N2 O S
• SMILES: s1c(c2nc3c(nc2C#Cc2ccccc2)cccc3)ccc1OC
• Title of publication: Solvatochromic fluorescent 2-substituted 3-ethynyl quinoxalines: four-component synthesis, photophysical properties, and electronic structure.
• Authors of publication: Gers, Charlotte F; Nordmann, Jan; Kumru, Ceyda; Frank, Walter; Müller, Thomas J J
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 8
• Pages of publication: 3296 - 3310
• a: 11.0463 ± 0.0005 Å
• b: 17.4093 ± 0.0006 Å
• c: 9.5507 ± 0.0005 Å
• α: 90°
• β: 110.929 ± 0.004°
• γ: 90°
• Cell volume: 1715.5 ± 0.14 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• 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: 0.0616
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No