Information card for entry 4129537

Structure parameters

• Formula: C48 H30 N6
• Calculated formula: C48 H30 N6
• SMILES: c1(cc2c([C@H]3c4nc5cc(c(cc5nc4[C@@H]2c2c3cc(N(c3ccccc3)c3ccccc3)cc2)C#N)C#N)cc1)N(c1ccccc1)c1ccccc1
• Title of publication: Thermally Activated Delayed Fluorescence Materials Based on Homoconjugation Effect of Donor-Acceptor Triptycenes.
• Authors of publication: Kawasumi, Katsuaki; Wu, Tony; Zhu, Tianyu; Chae, Hyun Sik; Van Voorhis, Troy; Baldo, Marc A.; Swager, Timothy M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 37
• Pages of publication: 11908 - 11911
• a: 20.089 ± 0.006 Å
• b: 11.878 ± 0.004 Å
• c: 14.2 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3388.4 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0941
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No