Information card for entry 1575909

Structure parameters

• Formula: C50.5 H43 B2 Cl N2 O4
• Calculated formula: C50.5 H43 B2 Cl N2 O4
• Title of publication: O-B ← N perturbed polycyclic aromatic hydrocarbons: a straightforward synthesis strategy, and their photophysical and optical waveguide properties.
• Authors of publication: Zhao, Jinying; Yang, Qihang; Chen, Weibin; Xu, Nuo; Zhang, Qing; Zhao, Wenhao; Luo, Geng-Geng; Cui, Qiuhong; Huang, Jianhua
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 43
• Pages of publication: 20445 - 20456
• a: 14.164 ± 0.0003 Å
• b: 17.1362 ± 0.0004 Å
• c: 18.8082 ± 0.0004 Å
• α: 97.523 ± 0.001°
• β: 100.344 ± 0.001°
• γ: 113.792 ± 0.001°
• Cell volume: 4002.98 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No