Information card for entry 4029213

Structure parameters

• Formula: C26 H19 N3 O
• Calculated formula: C26 H19 N3 O
• SMILES: n1c2c(nc(c1c1c3c(n(c1)C)cccc3)C#Cc1ccc(OC)cc1)cccc2
• 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: 14.727 ± 0.0011 Å
• b: 17.0452 ± 0.0007 Å
• c: 8.0627 ± 0.0006 Å
• α: 90°
• β: 104.659 ± 0.008°
• γ: 90°
• Cell volume: 1958.1 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• 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: 0.0524
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No