Information card for entry 7246732

Structure parameters

• Formula: C24 H24 Br N3 O
• Calculated formula: C24 H24 Br N3 O
• SMILES: Brc1ccc(COc2c(c(cc3cc(nc(N4CCCCC4)c23)C)C)C#N)cc1
• Title of publication: Crystal structures, dual-state emissions and polymer-based doped room-temperature phosphorescence of 8-benzyloxyisoquinoline derivatives
• Authors of publication: Liu, Miaochang; Xu, Xinyue; Chen, Yating; Ding, Qiuping; Lei, Yunxiang; Wu, Huayue; Huang, Xiaobo
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 22
• Pages of publication: 3264 - 3270
• a: 21.3712 ± 0.0007 Å
• b: 10.6818 ± 0.0003 Å
• c: 19.0014 ± 0.0006 Å
• α: 90°
• β: 97.424 ± 0.001°
• γ: 90°
• Cell volume: 4301.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No