Information card for entry 4029212

Structure parameters

• Formula: C27 H16 N4
• Calculated formula: C27 H16 N4
• SMILES: n1c(c(nc2c1cccc2)C#Cc1ccc(cc1)C#N)c1n(ccc1)c1ccccc1
• 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: 12.344 ± 0.0006 Å
• b: 9.313 ± 0.0005 Å
• c: 18.3365 ± 0.0009 Å
• α: 90°
• β: 105.625 ± 0.004°
• γ: 90°
• Cell volume: 2030.06 ± 0.18 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 K
• Number of distinct elements: 3
• 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: 0.0449
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No