Information card for entry 1567482

Structure parameters

• Formula: C54 H42 B N3
• Calculated formula: C54 H42 B N3
• SMILES: c1ccc2c(C(c3c(N2c2cc4c(cc2)N2c5c(c6c(B2c2c4cccc2)cccc6)cc(N2c4c(C(c6c2cccc6)(C)C)cccc4)cc5)cccc3)(C)C)c1
• Title of publication: Dipole moment engineering enables universal B-N-embedded bipolar hosts for OLEDs: an old dog learns a new trick.
• Authors of publication: He, Shuang; Liu, Junjie; Yang, Ge; Bin, Zhengyang; You, Jingsong
• Journal of publication: Materials horizons
• Year of publication: 2022
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 2818 - 2823
• a: 27.5838 ± 0.0011 Å
• b: 9.1201 ± 0.0004 Å
• c: 19.3361 ± 0.0009 Å
• α: 90°
• β: 124.586 ± 0.001°
• γ: 90°
• Cell volume: 4004.7 ± 0.3 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302 K
• Number of distinct elements: 4
• 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: 0.0946
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No