Information card for entry 7131165

Structure parameters

• Common name: DMAC-PSBF2-3
• Chemical name: R-Crystal
• Formula: C27 H22 B F2 N3 S
• Calculated formula: C27 H22 B F2 N3 S
• SMILES: [B]1(SC(=Nc2[n]1cccc2)c1ccc(N2c3ccccc3C(c3ccccc23)(C)C)cc1)(F)F
• 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: 7.1491 ± 0.0018 Å
• b: 13.136 ± 0.004 Å
• c: 48.626 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4566 ± 2 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No