Information card for entry 1571936

Structure parameters

• Formula: C68 H66 F4 N8 O4 S3
• Calculated formula: C68 H66 F4 N8 O4 S3
• SMILES: c12c(c3c(c4c1c1c(c(c(/C=C5/C(=C(C#N)C#N)c6c(C5=O)cc(c(c6)F)F)s1)OCCCCCC)n4C[C@@H](CC)CCCC)n(c1c3sc(c1OCCCCCC)/C=C1/C(=C(C#N)C#N)c3c(C1=O)cc(c(c3)F)F)C[C@@H](CC)CCCC)nsn2
• Title of publication: Molecular "backbone surgery" of electron-deficient heteroarenes based on dithienopyrrolobenzothiadiazole: conformation-dependent crystal structures and charge transport properties.
• Authors of publication: Chen, Yuzhong; Wu, Zeng; Chen, Zekun; Zhang, Shuixin; Li, Wenhao; Zhao, Yan; Wang, Yang; Liu, Yunqi
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 30
• Pages of publication: 11761 - 11774
• a: 15.304 ± 0.002 Å
• b: 16.518 ± 0.003 Å
• c: 12.812 ± 0.002 Å
• α: 90°
• β: 104.845 ± 0.01°
• γ: 90°
• Cell volume: 3130.7 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.3318
• Residual factor for significantly intense reflections: 0.1793
• Weighted residual factors for significantly intense reflections: 0.3712
• Weighted residual factors for all reflections included in the refinement: 0.4396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No