Information card for entry 1572050

Structure parameters

• Formula: C55 H57 B2 N Se
• Calculated formula: C55 H57 B2 N Se
• SMILES: B(c1ccc2N(c3ccc(C)cc3)c3ccc(B(c4c(cc(cc4C)C)C)c4c(cc(cc4C)C)C)cc3[Se]c2c1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Achieving pure room temperature phosphorescence (RTP) in phenoselenazine-based organic emitters through synergism among heavy atom effect, enhanced n → π* transitions and magnified electron coupling by the A-D-A molecular configuration.
• Authors of publication: Zhong, Daokun; Liu, Siqi; Yue, Ling; Feng, Zhao; Wang, Hongyan; Yang, Peng; Su, Bochao; Yang, Xiaolong; Sun, Yuanhui; Zhou, Guijiang
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 24
• Pages of publication: 9112 - 9119
• a: 11.7692 ± 0.0005 Å
• b: 12.3869 ± 0.0006 Å
• c: 31.3291 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4567.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No