Information card for entry 7223991

Structure parameters

• Common name: 2,6-bis(pyridine-4-ylethynyl)pyrazine
• Formula: C18 H10 N4
• Calculated formula: C18 H10 N4
• SMILES: c1cc(ccn1)C#Cc1cncc(C#Cc2ccncc2)n1
• Title of publication: Pyrazine-based donor tectons: synthesis, self-assembly and characterization
• Authors of publication: Bhowmick, Sourav; Chakraborty, Sourav; Marri, Subba R.; Behera, J. N.; Das, Neeladri
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 8992
• a: 22.8914 ± 0.0008 Å
• b: 5.7531 ± 0.0002 Å
• c: 23.238 ± 0.0007 Å
• α: 90°
• β: 113.464 ± 0.004°
• γ: 90°
• Cell volume: 2807.3 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0626
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1214
• 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