Information card for entry 7233993

Structure parameters

• Formula: C16 H6 N4 S3
• Calculated formula: C16 H6 N4 S3
• Title of publication: Cyano substituted benzothiadiazole: a novel acceptor inducing n-type behaviour in conjugated polymers
• Authors of publication: Abby Casey; Yang Han; Zhuping Fei; Andrew J. P. White; Thomas D. Anthopoulos; Martin Heeney
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 265 - 275
• a: 7.1953 ± 0.0004 Å
• b: 17.8923 ± 0.0009 Å
• c: 11.5414 ± 0.0005 Å
• α: 90°
• β: 103.832 ± 0.005°
• γ: 90°
• Cell volume: 1442.76 ± 0.13 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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 all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No