Information card for entry 1569910

Structure parameters

• Formula: C39 H27 N3
• Calculated formula: C39 H27 N3
• SMILES: c1cccc2c1ccc1n(C)c3c4c5c6ccccc6ccc5n(C)c4c4c5c6ccccc6ccc5n(C)c4c3c21
• Title of publication: Solution-processable organic semiconductors with over 220 °C glass transition temperature: manipulating morphology using a helical polycyclic heteroaromatic motif
• Authors of publication: Fang, Lingyi; Zhang, Yuyan; Cai, Yaohang; Zhang, Jing; Wei, Yuefang; Yuan, Yi; Wang, Peng
• Journal of publication: Energy & Environmental Science
• Year of publication: 2023
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 5231 - 5242
• a: 18.0704 ± 0.0006 Å
• b: 18.0704 ± 0.0006 Å
• c: 16.2498 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4595.3 ± 0.3 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No