Information card for entry 7063932

Structure parameters

• Formula: C27.5 H16 Cl5 N2 O0.5 Zn
• Calculated formula: C27.5 H15.75 Cl5 N2 O0.5 Zn
• 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: 15.4942 ± 0.0004 Å
• b: 21.0697 ± 0.0004 Å
• c: 15.6395 ± 0.0003 Å
• α: 90°
• β: 108.586 ± 0.002°
• γ: 90°
• Cell volume: 4839.36 ± 0.19 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.209
• Weighted residual factors for all reflections included in the refinement: 0.2129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No