Information card for entry 1551475

Structure parameters

• Formula: C68 H48 F4 N4 O4 Zn
• Calculated formula: C68 H48 F4 N4 O4 Zn
• SMILES: [n]12[Zn]34(n5c6=C7OC(=C(c(cc1=C(c1ccc(n31)C1OC(=C(c3cc(C(=c5cc6)c5ccccc5)[n]4c=13)c1ccc(F)cc1)c1ccc(F)cc1)c1ccccc1)c27)c1ccc(F)cc1)c1ccc(F)cc1)([O]1CCCC1)[O]1CCCC1
• 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: 9.804 ± 0.0006 Å
• b: 10.8952 ± 0.0007 Å
• c: 13.1775 ± 0.0009 Å
• α: 73.385 ± 0.006°
• β: 77.153 ± 0.005°
• γ: 81.794 ± 0.005°
• Cell volume: 1310.31 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.1428
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.1882
• Weighted residual factors for all reflections included in the refinement: 0.2328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No