Information card for entry 1572824

Structure parameters

• Formula: C58 H47 Cl3 N4
• Calculated formula: C58 H47 Cl3 N4
• SMILES: ClC(Cl)Cl.n1(c(nnc1c1ccc(c2cc3c(c4c(cc(c5cc6c(n(c7c6cccc7)c6ccccc6)cc5)cc4)C3(CCC)CCC)cc2)cc1)c1ccccc1)c1ccccc1
• Title of publication: Highly efficient pure organic near-ultraviolet (NUV) electro-fluorescent materials with high electron mobility and improved hole mobility.
• Authors of publication: Zhou, Huayi; Wang, Runze; Sun, Mizhen; Zhou, Yannan; Zhang, Li; Song, Jingru; Sun, Qikun; Zhang, Shi-Tong; Yang, Wenjun; Xue, Shanfeng
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 44
• Pages of publication: 18601 - 18607
• a: 10.419 ± 0.004 Å
• b: 10.639 ± 0.004 Å
• c: 23.685 ± 0.009 Å
• α: 93.232 ± 0.008°
• β: 102.281 ± 0.008°
• γ: 112.408 ± 0.007°
• Cell volume: 2344 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.2081
• Residual factor for significantly intense reflections: 0.1255
• Weighted residual factors for significantly intense reflections: 0.3279
• Weighted residual factors for all reflections included in the refinement: 0.3596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No