Information card for entry 1568620

Structure parameters

• Formula: C30 H17 B Br2
• Calculated formula: C30 H17 B Br2
• SMILES: BrC1=C(c2ccccc2)B2c3c4c(cccc4cc4c3c1ccc4)C(=C2Br)c1ccccc1
• 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: 10.2031 ± 0.0002 Å
• b: 11.8054 ± 0.0003 Å
• c: 16.122 ± 0.0004 Å
• α: 74.925 ± 0.002°
• β: 89.781 ± 0.002°
• γ: 89.984 ± 0.002°
• Cell volume: 1875.08 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No