Information card for entry 7050322

Structure parameters

• Common name: 2,5-dimethyl-3,6-bis-phenylethynylpyrazine
• Formula: C22 H16 N2
• Calculated formula: C22 H16 N2
• Title of publication: 2,5-Di(aryleneethynyl)pyrazine derivatives: synthesis, structural and optoelectronic properties, and light-emitting device
• Authors of publication: Zhao, Liang; Perepichka, Igor F.; Türksoy, Figen; Batsanov, Andrei S.; Beeby, Andrew; Findlay, Karen S.; Bryce, Martin R.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 8
• Pages of publication: 912 - 918
• a: 9.059 ± 0.001 Å
• b: 7.515 ± 0.001 Å
• c: 12.102 ± 0.004 Å
• α: 90°
• β: 92.33 ± 0.01°
• γ: 90°
• Cell volume: 823.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0514
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No