Information card for entry 4518187

Structure parameters

• Formula: C46 H28 N4
• Calculated formula: C46 H28 N4
• SMILES: n1(c2c(cccc2)c2ccccc12)c1cc2[C@@H]3c4ccc(n5c6ccccc6c6c5cccc6)cc4[C@@H](c4nc5c(nc34)cccc5)c2cc1
• Title of publication: Triptycene-Based Luminescent Materials in Homoconjugated Charge-Transfer Systems: Synthesis, Electronic Structures, AIE Activity, and Highly Tunable Emissions
• Authors of publication: Lei, Puyi; Zhang, Songhe; Zhang, Niu; Yin, Xiaodong; Wang, Nan; Chen, Pangkuan
• Journal of publication: ACS Omega
• Year of publication: 2020
• a: 10.8827 ± 0.0004 Å
• b: 25.7626 ± 0.0009 Å
• c: 13.4803 ± 0.0005 Å
• α: 90°
• β: 98.617 ± 0.001°
• γ: 90°
• Cell volume: 3736.8 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 179.99 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No