Information card for entry 4129538

Structure parameters

• Formula: C44 H28 N6
• Calculated formula: C44 H28 N6
• SMILES: n1c2[C@@H]3c4c([C@@H](c5cc(N(c6ccccc6)c6ccccc6)ccc35)c2nc(c1C#N)C#N)ccc(N(c1ccccc1)c1ccccc1)c4.n1c2[C@H]3c4c([C@H](c5cc(N(c6ccccc6)c6ccccc6)ccc35)c2nc(c1C#N)C#N)ccc(N(c1ccccc1)c1ccccc1)c4
• 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: 8.5118 ± 0.001 Å
• b: 13.1893 ± 0.0016 Å
• c: 15.677 ± 0.0018 Å
• α: 85.352 ± 0.002°
• β: 75.468 ± 0.002°
• γ: 83.375 ± 0.002°
• Cell volume: 1689.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No