Information card for entry 1550868

Structure parameters

• Formula: C18 H11 Br2 N
• Calculated formula: C18 H11 Br2 N
• SMILES: Brc1cc(n2c3c(c4c2cccc4)cccc3)cc(Br)c1
• Title of publication: Direct Populating Triplet Excited States through Singlet-Triplet Transition for Visible-Light Excitable Organic Afterglow
• Authors of publication: Yuan, Jie; Chen, Run-Feng; Tang, Xingxing; Tao, Ye; Xu, Shen; Jin, Lu; Chen, Cailin; Zhou, Xinhui; Zheng, Chao; Huang, Wei
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 14.9529 ± 0.0014 Å
• b: 8.173 ± 0.0008 Å
• c: 24.26 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2964.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No