Information card for entry 7131163

Structure parameters

• Formula: C27 H22 B F2 N3 S
• Calculated formula: C27 H22 B F2 N3 S
• SMILES: c1cccc2[n]1[B](F)(F)SC(=N2)c1ccc(cc1)N1c2ccccc2C(C)(C)c2c1cccc2
• 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: 7.9268 ± 0.001 Å
• b: 9.2977 ± 0.0014 Å
• c: 30.925 ± 0.005 Å
• α: 91.67 ± 0.005°
• β: 90.466 ± 0.004°
• γ: 97.09 ± 0.004°
• Cell volume: 2260.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1382
• Residual factor for significantly intense reflections: 0.1165
• Weighted residual factors for significantly intense reflections: 0.3172
• Weighted residual factors for all reflections included in the refinement: 0.3383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No