Information card for entry 1571937

Structure parameters

• Formula: C75 H76 F4 N8 O4 S4
• Calculated formula: C75 H76 F4 N8 O4 S4
• SMILES: n1c2c(ns1)c1c(n(c3c1sc1c3sc(c1OCCCCCCCCCCC)/C=C1/C(c3c(C1=O)cc(c(c3)F)F)=C(C#N)C#N)C[C@H](CC)CCCC)c1c2c2c(n1C[C@@H](CC)CCCC)c(OCCCCCC)c(/C=C1/C(c3c(C1=O)cc(c(c3)F)F)=C(C#N)C#N)s2.n1c2c(ns1)c1c(n(c3c1sc1c3sc(c1OCCCCCCCCCCC)/C=C1/C(c3c(C1=O)cc(c(c3)F)F)=C(C#N)C#N)C[C@@H](CC)CCCC)c1c2c2c(n1C[C@H](CC)CCCC)c(OCCCCCC)c(/C=C1/C(c3c(C1=O)cc(c(c3)F)F)=C(C#N)C#N)s2
• 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: 13.8827 ± 0.0007 Å
• b: 16.3666 ± 0.0009 Å
• c: 18.0937 ± 0.0011 Å
• α: 103.449 ± 0.005°
• β: 104.665 ± 0.004°
• γ: 107.099 ± 0.004°
• Cell volume: 3585.7 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1718
• Residual factor for significantly intense reflections: 0.1082
• Weighted residual factors for significantly intense reflections: 0.2528
• Weighted residual factors for all reflections included in the refinement: 0.2834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No