Information card for entry 7131164

Structure parameters

• Common name: DMAC-PSBF2-2
• Chemical name: Y-Crystal
• Formula: C27 H22 B F2 N3 S
• Calculated formula: C27 H22 B F2 N3 S
• SMILES: S1[B](F)(F)[n]2ccccc2N=C1c1ccc(N2c3ccccc3C(C)(C)c3ccccc23)cc1
• Title of publication: A high-contrast polymorphic difluoroboron luminogen with efficient RTP and TADF emissions.
• Authors of publication: Wang, Xin; Wu, Xiaofu; Wang, Tong; Wu, Yuliang; Shu, Haiyang; Cheng, Zhiqiang; Zhao, Lei; Tian, Hongkun; Tong, Hui; Wang, Lixiang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 10
• Pages of publication: 1377 - 1380
• a: 13.7071 ± 0.0006 Å
• b: 17.6856 ± 0.0007 Å
• c: 9.0346 ± 0.0004 Å
• α: 90°
• β: 98.482 ± 0.001°
• γ: 90°
• Cell volume: 2166.2 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0706
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.2425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No