Information card for entry 7132596

Structure parameters

• Formula: C73 H55 Cl3 N6 O3
• Calculated formula: C73 H55 Cl3 N6 O3
• SMILES: ClC(Cl)Cl.O1Cc2c(c3ccc4c5c6c7c8c(c9c(cc(c%10c(COc%11ccc(cc%11)c%11nc(nc(n%11)c%11ccc1cc%11)c1ccc(cc1)OCc1c(c%11ccc7c(c%11)n6CC)cccc1)cccc%10)cc9)n8CC)c5n(c4c3)CC)cccc2
• Title of publication: A donor-acceptor cage for circularly polarized TADF emission.
• Authors of publication: Chen, Lihua; Li, Chenfei; Liu, Zheng-Fei; Kuboi, Yoshiaki; Fu, Enguang; Vargas, Lydia Sosa; Adachi, Chihaya; Mathevet, Fabrice; Zhang, Shaodong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 13
• Pages of publication: 1758 - 1761
• a: 24.6915 ± 0.0005 Å
• b: 14.7339 ± 0.0003 Å
• c: 15.6091 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5678.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No