Information card for entry 1552511

Structure parameters

• Formula: C57 H58 B N O2 S Si
• Calculated formula: C57 H58 B N O2 S Si
• SMILES: B1(c2c(cccc2)Sc2cc(N3c4ccc(cc4[Si]4(c5c3ccc(C)c5)c3ccccc3c3ccccc43)C)ccc12)c1c(cc(C(C)C)cc1C(C)C)C(C)C.CCOC(=O)C
• Title of publication: Blue thermally activated delayed fluorescence emitters incorporating acridan analogues with heavy group 14 elements for high-efficiency doped and non-doped OLEDs
• Authors of publication: Matsuo, Kyohei; Yasuda, Takuma
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 18.066 ± 0.0003 Å
• b: 13.8091 ± 0.0003 Å
• c: 19.3607 ± 0.0003 Å
• α: 90°
• β: 99.953 ± 0.002°
• γ: 90°
• Cell volume: 4757.32 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0739
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.1803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No