Information card for entry 3000486

Structure parameters

• Chemical name: 4,7-bis[(4-(N,N-diphenylamino)phenylethynyl]benzo[1,2,3]thiadiazole
• Formula: C47 H31 Cl3 N4 S
• Authors of publication: Rakovský, Erik; Hrobárik, Peter
• Journal of publication: To be published
• a: 10.3123 ± 0.0001 Å
• b: 15.4065 ± 0.0002 Å
• c: 24.0862 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3826.73 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1791
• Weighted residual factors for all reflections included in the refinement: 0.1896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0314
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: No
• Has disorder: No
• Has Fobs: No