Information card for entry 4517290

Structure parameters

• Formula: C67 H74 B2 Cl9 N O2
• Calculated formula: C67 H74 B2 Cl9 N O2
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O1c2c(B(c3c(cc(cc3C(C)C)C(C)C)C(C)C)c3c1cc(n1c4c(c5c1c(cc(c5)C)C)cc(cc4C)C)cc3)cc1c(Oc3c(B1c1c(cc(cc1C(C)C)C(C)C)C(C)C)cccc3)c2
• Title of publication: Pentacyclic Ladder-Heteraborin Emitters Exhibiting High-Efficiency Blue Thermally Activated Delayed Fluorescence with an Ultrashort Emission Lifetime
• Authors of publication: Agou, Tomohiro; Matsuo, Kyohei; Kawano, Rei; Park, In Seob; Hosoya, Takaaki; Fukumoto, Hiroki; Kubota, Toshio; Mizuhata, Yoshiyuki; Tokitoh, Norihiro; Yasuda, Takuma
• Journal of publication: ACS Materials Letters
• Year of publication: 2019
• Pages of publication: 28
• a: 20.8786 ± 0.0014 Å
• b: 10.1453 ± 0.0006 Å
• c: 32.4284 ± 0.0019 Å
• α: 90°
• β: 105.291 ± 0.007°
• γ: 90°
• Cell volume: 6625.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1264
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1804
• Weighted residual factors for all reflections included in the refinement: 0.2251
• 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