Information card for entry 7130375

Structure parameters

• Formula: C41 H34 B N O2
• Calculated formula: C41 H34 B N O2
• SMILES: O(c1cc2N(c3c(B4c2c(Oc2c4cc(cc2)C)c1c1c(cccc1)C)cc(cc3)C)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Two Boron Atoms versus One: High-performance Deep-blue Multi-resonance Thermally Activated Delayed Fluorescence Emitters
• Authors of publication: Chan, Chin-Yiu; Suresh, Subeesh Madayanad; Lee, Yi-Ting; Tsuchiya, Youichi; Matulaitis, Tomas; Hall, David; Slawin, Alexandra; Warriner, Stuart; Beljonne, David; Olivier, Yoann; Adachi, Chihaya; Zysman-Colman, Eli
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 12.472 ± 0.006 Å
• b: 27.025 ± 0.01 Å
• c: 19.685 ± 0.009 Å
• α: 90°
• β: 103.424 ± 0.01°
• γ: 90°
• Cell volume: 6454 ± 5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• 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: 0.2529
• Residual factor for significantly intense reflections: 0.0908
• Weighted residual factors for significantly intense reflections: 0.194
• Weighted residual factors for all reflections included in the refinement: 0.2799
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No