Information card for entry 4003889

Structure parameters

• Formula: C54 H65 N5 O2 S5
• Calculated formula: C54 H65 N5 O2 S5
• Title of publication: Radically Tunable n-Type Organic Semiconductor via Polymorph Control
• Authors of publication: Davies, Daniel William; Park, Sang Kyu; Kafle, Prapti; Chung, Hyunjoong; Yuan, Dafei; Strzalka, Joseph W.; Mannsfeld, Stefan C. B.; Wang, SuYin Grass; Chen, Yu-Sheng; Gray, Danielle L.; Zhu, Xiaozhang; Diao, Ying
• Journal of publication: Chemistry of Materials
• Year of publication: 2021
• a: 50.528 ± 0.007 Å
• b: 10.1868 ± 0.0012 Å
• c: 24.059 ± 0.003 Å
• α: 90°
• β: 113.034 ± 0.002°
• γ: 90°
• Cell volume: 11396 ± 3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.2374
• Weighted residual factors for all reflections included in the refinement: 0.2507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No