Information card for entry 1550867

Structure parameters

• Formula: C18 H12 Br N
• Calculated formula: C18 H12 Br N
• SMILES: Brc1cccc(n2c3ccccc3c3ccccc23)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: 14.1421 ± 0.0015 Å
• b: 5.0957 ± 0.0005 Å
• c: 19.509 ± 0.002 Å
• α: 90°
• β: 100.673 ± 0.002°
• γ: 90°
• Cell volume: 1381.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0444
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No