Information card for entry 1571770

Structure parameters

• Formula: C44 H32 N6
• Calculated formula: C44 H32 N6
• SMILES: n1(c2ccc(cc2)C(C)(C)C)c2nc(c(nc2c2ccc(cc12)c1ccc(N(c2cc3c(cc2)cccc3)c2ccccc2)cc1)C#N)C#N
• Title of publication: Optimizing the energy level alignment for achieving record-breaking efficiency in hot exciton deep red OLEDs.
• Authors of publication: Wu, Yujie; Zhang, Jiasen; Li, Deli; Du, Songyu; Mu, Xilin; Liu, Chunyu; Fang, Kaibo; Feng, Tingting; Wang, Tao; Li, Wei; Ge, Ziyi
• Journal of publication: Materials horizons
• Year of publication: 2024
• Journal volume: 11
• Journal issue: 16
• Pages of publication: 3928 - 3934
• a: 32.311 ± 0.0013 Å
• b: 11.2344 ± 0.0005 Å
• c: 22.7693 ± 0.0009 Å
• α: 90°
• β: 119.706 ± 0.001°
• γ: 90°
• Cell volume: 7178.9 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No