Information card for entry 1560601

Structure parameters

• Formula: C64 H72 N4 S
• Calculated formula: C64 H72 N4 S
• SMILES: s1nc2c(c(ccc2c2ccc(n3c4c(c5c3ccc(c5)C(C)(C)C)cc(cc4)C(C)(C)C)cc2)c2ccc(n3c4c(c5c3ccc(c5)C(C)(C)C)cc(cc4)C(C)(C)C)cc2)n1.C(CCC)CC
• 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: 12.041 ± 0.0011 Å
• b: 15.9608 ± 0.0015 Å
• c: 16.4529 ± 0.0014 Å
• α: 114.757 ± 0.004°
• β: 104.294 ± 0.004°
• γ: 93.279 ± 0.005°
• Cell volume: 2735.8 ± 0.4 ų
• Cell temperature: 207 ± 2 K
• Ambient diffraction temperature: 207 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1862
• Residual factor for significantly intense reflections: 0.1335
• Weighted residual factors for significantly intense reflections: 0.3389
• Weighted residual factors for all reflections included in the refinement: 0.3664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No