Information card for entry 1567465

Structure parameters

• Formula: C44 H46 N2 O2
• Calculated formula: C44 H46 N2 O2
• Title of publication: Flavanthrene derivatives as photostable and efficient singlet exciton fission materials
• Authors of publication: Fei, Xian; Zhang, San; Zhai, Dong; Wang, Zhiwei; Lin, Jin-Liang; Xiao, Qi; Sun, Chun-Lin; Deng, Weiqiao; Zhang, Chunfeng; Hu, Wenping; Zhang, Hao-Li
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 17.3779 ± 0.0009 Å
• b: 5.2454 ± 0.0003 Å
• c: 19.4069 ± 0.001 Å
• α: 90°
• β: 108.694 ± 0.003°
• γ: 90°
• Cell volume: 1675.69 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.2201
• Weighted residual factors for all reflections included in the refinement: 0.2462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No