Information card for entry 1506419

Structure parameters

• Formula: C18 H10 N2 S
• Calculated formula: C18 H10 N2 S
• SMILES: s1c(nnc1C#Cc1ccccc1)C#Cc1ccccc1
• Title of publication: New Alternative Donor−Acceptor Arranged Poly(Aryleneethynylene)s and Their Related Compounds Composed of Five-Membered Electron-Accepting 1,3,4-Thiadiazole, 1,2,4-Triazole, or 3,4-Dinitrothiophene Units: Synthesis, Packing Structure, and Optical Properties
• Authors of publication: Yasuda, Takuma; Imase, Tatsuya; Nakamura, Yoshiyuki; Yamamoto, Takakazu
• Journal of publication: Macromolecules
• Year of publication: 2005
• Journal volume: 38
• Journal issue: 11
• Pages of publication: 4687
• a: 9.5 ± 0.003 Å
• b: 8.508 ± 0.003 Å
• c: 17.267 ± 0.006 Å
• α: 90°
• β: 99.991 ± 0.004°
• γ: 90°
• Cell volume: 1374.5 ± 0.8 ų
• Cell temperature: 113.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No