Information card for entry 1551472

Structure parameters

• Formula: C64 H40 F4 N4 O3 Zn
• Calculated formula: C64 H40 F4 N4 O3 Zn
• SMILES: [Zn]123([O]4CCCC4)[n]4c5=C(c6n3c3c(=c7[n]2c(C(=c2n1c(=c1oc(c(c(c5)c41)c1ccc(F)cc1)c1ccc(F)cc1)cc2)c1ccccc1)cc7)oc(c(c3c6)c1ccc(F)cc1)c1ccc(F)cc1)c1ccccc1
• 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: 13.4252 ± 0.0011 Å
• b: 14.2425 ± 0.0013 Å
• c: 14.4941 ± 0.0009 Å
• α: 102.982 ± 0.007°
• β: 94.647 ± 0.006°
• γ: 95.015 ± 0.007°
• Cell volume: 2675.7 ± 0.4 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: 0.2308
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.2051
• Goodness-of-fit parameter for all reflections included in the refinement: 0.862
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No