Information card for entry 1565324

Structure parameters

• Chemical name: (R,S)-CzACN-SCrr
• Formula: C56 H36 Cl2 N4 O2
• Calculated formula: C56 H36 Cl2 N4 O2
• SMILES: ClCCl.O1c2c(Oc3c(c4c1ccc1c4cccc1)c1c(cc3)cccc1)c(c(N1c3ccccc3C(c3c1cccc3)(C)C)c(n1c3c(c4c1cccc4)cccc3)c2C#N)C#N
• 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: 25.1331 ± 0.0013 Å
• b: 8.9596 ± 0.0005 Å
• c: 19.2248 ± 0.0011 Å
• α: 90°
• β: 93.183 ± 0.003°
• γ: 90°
• Cell volume: 4322.4 ± 0.4 ų
• Cell temperature: 149 ± 2 K
• Ambient diffraction temperature: 149 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.146
• Residual factor for significantly intense reflections: 0.1095
• Weighted residual factors for significantly intense reflections: 0.2747
• Weighted residual factors for all reflections included in the refinement: 0.2956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No