Information card for entry 1568563

Structure parameters

• Formula: C53 H56 B Cl4 N3
• Calculated formula: C53 H56 B Cl4 N3
• SMILES: ClCCl.ClCCl.n12c3c(cc(cc3c3c1ccc(c3)C(C)(C)C)C(C)(C)C)B1c3c(n4c5c1cc(cc5c1cc(C(C)(C)C)ccc41)C(C)(C)C)cc(c1ncccc1)cc23
• Title of publication: Dynamic bond interactions fine-tune the properties of multiple resonance emitters towards highly efficient narrowband green OLEDs.
• Authors of publication: Zou, Yang; Yu, Mingxin; Miao, Jingsheng; Huang, Taian; Liao, Shuokun; Cao, Xiaosong; Yang, Chuluo
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 3326 - 3331
• a: 11.4044 ± 0.0004 Å
• b: 11.659 ± 0.0004 Å
• c: 18.3508 ± 0.0006 Å
• α: 77.642 ± 0.001°
• β: 77.549 ± 0.001°
• γ: 83.582 ± 0.001°
• Cell volume: 2321.88 ± 0.14 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.149
• Residual factor for significantly intense reflections: 0.0969
• Weighted residual factors for significantly intense reflections: 0.2507
• Weighted residual factors for all reflections included in the refinement: 0.3011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No