Information card for entry 1560599

Structure parameters

• Formula: C30 H18 N4 S
• Calculated formula: C30 H18 N4 S
• SMILES: s1nc2c(n3c4c(c5c3cccc5)cccc4)ccc(n3c4c(c5c3cccc5)cccc4)c2n1
• Title of publication: Hybridized local and charge-transfer excited state fluorophores enabling organic light-emitting diodes with record high efficiencies close to 20%
• Authors of publication: Liu, Tiantian; Chen, Xiaojie; Zhao, Juan; Wei, Weichun; Mao, Zhu; Wu, William; Jiao, Shibo; Liu, Yang; Yang, Zhiyong; Chi, Zhenguo
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 14
• Pages of publication: 5171 - 5176
• a: 25.7763 ± 0.0005 Å
• b: 25.7763 ± 0.0005 Å
• c: 17.9852 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10348.7 ± 0.4 ų
• Cell temperature: 149.99 ± 0.14 K
• Ambient diffraction temperature: 149.99 ± 0.14 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No