Information card for entry 1557568

Structure parameters

• Formula: C46 H37 B Cl2 F2 N3 O0.5
• Calculated formula: C46 H37 B Cl2 F2 N3 O0.5
• SMILES: Cc1cc(c2C(=c3c(cc(C)[n]3[B](n12)(F)F)C)c1c2ccccc2c(c2ccccc12)c1ccc2c(c1)c1ccccc1n2c1ccccc1)C.C(Cl)Cl.O
• 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: 14.2619 ± 0.0008 Å
• b: 14.8156 ± 0.0008 Å
• c: 18.7795 ± 0.001 Å
• α: 84.988 ± 0.001°
• β: 86.27 ± 0.001°
• γ: 80.923 ± 0.001°
• Cell volume: 3898.1 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1995
• Residual factor for significantly intense reflections: 0.1185
• Weighted residual factors for significantly intense reflections: 0.3481
• Weighted residual factors for all reflections included in the refinement: 0.3961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.289
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No