Information card for entry 1565325

Structure parameters

• Chemical name: (S)-CzACN-SCer
• Formula: C59 H42 N4 O4
• Calculated formula: C59 H42 N4 O4
• SMILES: O1c2c(Oc3c(c4c1ccc1c4cccc1)c1ccccc1cc3)c(c(n1c3ccccc3c3c1cccc3)c(N1c3c(C(c4c1cccc4)(C)C)cccc3)c2C#N)C#N.O(C(=O)C)CC
• Title of publication: Controlling the Thermally Activated Delayed Fluorescence of Axially Chiral Organic Emitters and Their Racemate for Information Encryption
• Authors of publication: Xu, Bingjia; Song, Zicun; Zhang, Minmin; Zhang, Qingqing; Jiang, Long; Xu, Chao; Zhong, Lijun; Su, Changlin; Ban, Qiqi; Liu, Cong; Sun, Fengqiang; Zhang, Yi; Chi, Zhenguo; Zhao, Zujin; Shi, Guang
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 10.9114 ± 0.0003 Å
• b: 16.32 ± 0.0005 Å
• c: 26.1644 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4659.2 ± 0.2 ų
• Cell temperature: 293.3 ± 0.4 K
• Ambient diffraction temperature: 293.3 ± 0.4 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1539
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No