Information card for entry 7063935

Structure parameters

• Formula: C28 H12.5 Cl0.5 F6 N2
• Calculated formula: C28 H12.5 Cl0.5 F6 N2
• Title of publication: Quantitative substituent effects in nitrogen-containing polycyclic aromatic hydrocarbons: implications for metal ion complexation
• Authors of publication: Bai, Jinku; Wang, Shuo; Wang, Xin-Yue; Shen, Yun-Jia; Sun, Xin; Li, Zhi-Ao; Chen, Xu-Lang; Gong, Han-Yuan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 32
• Pages of publication: 13699 - 13704
• a: 7.8812 ± 0.0005 Å
• b: 10.038 ± 0.0005 Å
• c: 13.6586 ± 0.0007 Å
• α: 109.138 ± 0.005°
• β: 94.299 ± 0.005°
• γ: 92.69 ± 0.005°
• Cell volume: 1015.02 ± 0.1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 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: 0.0732
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No