Information card for entry 1542427

Structure parameters

• Chemical name: 2,4-2CzBN
• Formula: C31 H19 N3
• Calculated formula: C31 H19 N3
• SMILES: n1(c2c(c3c1cccc3)cccc2)c1cc(n2c3c(c4c2cccc4)cccc3)c(cc1)C#N
• Title of publication: Highly efficient blue thermally activated delayed fluorescent OLEDs with record-low driving voltages utilizing high triplet energy hosts with small singlet‒triplet splittings
• Authors of publication: Zhang, Dongdong; Cai, Minghan; Bin, Zhengyang; Zhang, Yunge; Zhang, Deqiang; Duan, Lian
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 3355
• a: 16.7003 ± 0.0009 Å
• b: 14.0892 ± 0.0012 Å
• c: 9.3429 ± 0.0006 Å
• α: 90°
• β: 96.029 ± 0.006°
• γ: 90°
• Cell volume: 2186.2 ± 0.3 ų
• Cell temperature: 101.8 K
• Ambient diffraction temperature: 101.8 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No