Information card for entry 1571938

Structure parameters

• Formula: C82 H86 F4 N8 O4 S5
• Calculated formula: C82 H86 F4 N8 O4 S5
• 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: 10.9852 ± 0.001 Å
• b: 14.5835 ± 0.0012 Å
• c: 26.719 ± 0.003 Å
• α: 98.535 ± 0.002°
• β: 98.131 ± 0.002°
• γ: 105.597 ± 0.002°
• Cell volume: 4002.6 ± 0.7 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 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: 0.1182
• Residual factor for significantly intense reflections: 0.0903
• Weighted residual factors for significantly intense reflections: 0.2466
• Weighted residual factors for all reflections included in the refinement: 0.2774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.68878 Å
• Diffraction radiation type: synchrotronradiation
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No