Information card for entry 1551471

Structure parameters

• Formula: C34 H24 N6 O2 Zn
• Calculated formula: C34 H24 N6 O2 Zn
• SMILES: C1(=c2ccc3C(c4ccc5=C(c6ccccc6)c6ccc7C(c8ccc1n8[Zn]([n]23)([n]45)n67)=NOC)=NOC)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: 11.1672 ± 0.0004 Å
• b: 27.7657 ± 0.0007 Å
• c: 9.6241 ± 0.0003 Å
• α: 90°
• β: 114.758 ± 0.004°
• γ: 90°
• Cell volume: 2709.81 ± 0.17 ų
• Cell temperature: 296.4 ± 0.5 K
• Ambient diffraction temperature: 296.4 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1746
• Weighted residual factors for all reflections included in the refinement: 0.1856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No