Information card for entry 1568621

Structure parameters

• Formula: C37 H22 B Br2 Cl3
• Calculated formula: C37 H22 B Br2 Cl3
• SMILES: BrC1B2c3c4c(cccc4c(c4cccc(C=1c1ccccc1)c34)c1ccccc1)C(=C2c1ccccc1)Br.ClC(Cl)Cl
• Title of publication: Fully-fused boron-doped olympicenes: modular synthesis, tunable optoelectronic properties, and one-electron reduction.
• Authors of publication: Guo, Jing; Zhang, Kaihua; Wang, Yanpei; Wei, Haipeng; Xiao, Wang; Yang, Kun; Zeng, Zebing
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 15
• Pages of publication: 4158 - 4165
• a: 9.6748 ± 0.0003 Å
• b: 10.1293 ± 0.0004 Å
• c: 17.5132 ± 0.0006 Å
• α: 97.089 ± 0.003°
• β: 94.219 ± 0.003°
• γ: 117.91 ± 0.003°
• Cell volume: 1488.08 ± 0.1 ų
• Cell temperature: 99.98 ± 0.11 K
• Ambient diffraction temperature: 99.98 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1779
• Weighted residual factors for all reflections included in the refinement: 0.1916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No