Information card for entry 1551476

Structure parameters

• Formula: C64 H44 N4 O3 Zn
• Calculated formula: C64 H44 N4 O3 Zn
• SMILES: [O]1(CCCC1)[Zn]123[n]4c5=C(c6ccccc6)c6cc7c(C(=c8ccc(C(=c9ccc(=C%10c4c(c5)C(=C(c4ccccc4)O%10)c4ccccc4)n29)c2ccccc2)[n]18)OC(=C7c1ccccc1)c1ccccc1)n36
• 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: 13.4002 ± 0.0004 Å
• b: 13.4625 ± 0.0004 Å
• c: 17.1704 ± 0.0005 Å
• α: 103.438 ± 0.002°
• β: 101.949 ± 0.002°
• γ: 98.725 ± 0.002°
• Cell volume: 2881.75 ± 0.15 ų
• Cell temperature: 293.75 ± 0.1 K
• Ambient diffraction temperature: 293.75 ± 0.1 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: 0.105
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.2351
• Weighted residual factors for all reflections included in the refinement: 0.2705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No