Information card for entry 1557567

Structure parameters

• Formula: C45 H34 B F2 N3
• Calculated formula: C45 H34 B F2 N3
• SMILES: c12ccccc1c1ccccc1n2c1ccc(cc1)c1c2ccccc2c(c2c1cccc2)C1=c2c(C)cc(C)[n]2[B](n2c1c(C)cc2C)(F)F
• Title of publication: Color-Tunable Delayed Fluorescence and Efficient Spin–Orbit Charge Transfer Intersystem Crossing in Compact Carbazole-Anthracene-Bodipy Triads Employing the Sequential Electron Transfer Approach
• Authors of publication: Mahmood, Zafar; Taddei, Maria; Rehmat, Noreen; Bussotti, Laura; Doria, Sandra; Guan, Qinglin; Ji, Shaomin; Zhao, Jianzhang; Di Donato, Mariangela; Huo, Yanping; Xing, Yong Heng
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2020
• a: 12.309 ± 0.004 Å
• b: 12.652 ± 0.004 Å
• c: 12.944 ± 0.005 Å
• α: 106.387 ± 0.006°
• β: 109.432 ± 0.006°
• γ: 104.59 ± 0.006°
• Cell volume: 1685.3 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1307
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.2111
• Weighted residual factors for all reflections included in the refinement: 0.2341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No