Information card for entry 1560600

Structure parameters

• Formula: C47 H52 Cl2 N4 S
• Calculated formula: C47 H52 Cl2 N4 S
• SMILES: s1nc2c(n1)c(n1c3c(c4c1ccc(c4)C(C)(C)C)cc(cc3)C(C)(C)C)ccc2n1c2c(c3c1ccc(c3)C(C)(C)C)cc(cc2)C(C)(C)C.ClCCl
• 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: 10.6634 ± 0.0007 Å
• b: 10.9432 ± 0.0006 Å
• c: 18.341 ± 0.001 Å
• α: 88.604 ± 0.005°
• β: 83.994 ± 0.005°
• γ: 82.942 ± 0.005°
• Cell volume: 2112.2 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.1938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No