Information card for entry 1551470

Structure parameters

• Formula: C71 H47 Cl3 N8 Zn
• Calculated formula: C71 H47 Cl3 N8 Zn
• SMILES: C(Cl)(Cl)Cl.c1ccc(C2c3cc4c5c(c6ccc7=C(c8ccccc8)c8cc9c%10c(c%11ccc=2[n]%11[Zn]([n]2ccccc2)([n]67)(n8%10)(n35)[n]2ccccc2)nc(c9c2ccccc2)c2ccccc2)nc(c4c2ccccc2)c2ccccc2)cc1
• 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: 10.1189 ± 0.0003 Å
• b: 16.2647 ± 0.0005 Å
• c: 19.3022 ± 0.0006 Å
• α: 67.268 ± 0.003°
• β: 82.291 ± 0.003°
• γ: 82.584 ± 0.003°
• Cell volume: 2893.14 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1104
• Residual factor for significantly intense reflections: 0.098
• Weighted residual factors for significantly intense reflections: 0.2969
• Weighted residual factors for all reflections included in the refinement: 0.3133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.352
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No