Information card for entry 1551473

Structure parameters

• Formula: C70 H53 Cl2 F10 N6 O3 Sb Zn
• Calculated formula: C70 H53 Cl2 F10 N6 O3 Sb Zn
• SMILES: CON=C1c2ccc3C(c4ccccc4)=c4cc5c(c6ccc(F)cc6)c(c6ccc(cc6)F)[n]6c(c(c7ccc(F)cc7)c7cc8C(c9ccccc9)=c9ccc1[n]9[Zn]1([O]9CCCC9)([n]4c5c6c7n81)[n]23)c1ccc(cc1)F.[F-][Sb](F)(F)(F)(F)F.C1CCCO1.ClCCl
• Title of publication: Unusual [4+2] Fusion Strategy to Forge meso-N/O-Heteroarene-Fused (Quinoidal) Porphyrins with Intense Near-Infrared Q-Bands
• Authors of publication: Li, Chengming; Zhu, Lei; Liang, Wenbo; Su, Rongchuan; Yin, Jiangliang; Hu, Yanmei; Lan, Yu; Wu, Di; You, Jingsong
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 20.2843 ± 0.0002 Å
• b: 17.94042 ± 0.00016 Å
• c: 17.71991 ± 0.0002 Å
• α: 90°
• β: 104.646 ± 0.0012°
• γ: 90°
• Cell volume: 6238.91 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No