Information card for entry 4134446

Structure parameters

• Formula: C55 H56 B3 N3 O5
• Calculated formula: C55 H56 B3 N3 O5
• SMILES: OB1c2cc(ccc2N(c2cc3N(c4c(cc5B(O)c6c(N(c5c4)c4ccc(cc4)C)ccc(c6)C)B(c3cc12)O)c1ccc(cc1)C)c1ccc(cc1)C)C.O1CCCC1.O1CCCC1
• Title of publication: A Deep Blue B,N-Doped Heptacene Emitter That Shows Both Thermally Activated Delayed Fluorescence and Delayed Fluores-cence by Triplet Triplet Annihilation.
• Authors of publication: Suresh, Subeesh Madayanad; Duda, Eimantas; Hall, David; Yao, Zhen; Bagnich, Sergey; Slawin, Alexandra M. Z.; Bässler, Heinz; Beljonne, David; Buck, Manfred; Olivier, Yoann; Köhler, Anna; Zysman-Colman, Eli
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 9.74368 ± 0.00015 Å
• b: 18.5497 ± 0.0003 Å
• c: 26.3997 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4771.54 ± 0.14 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No