Information card for entry 4519221

Structure parameters

• Formula: C28 H20
• Calculated formula: C28 H20
• SMILES: c1(c(c(c2c1ccccc2)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Palladium-Catalyzed [3 + 2] Annulation of Alkynes with Concomitant Aromatic Ring Expansion: A Concise Approach to (Pseudo)azulenes
• Authors of publication: Zhou, Fulin; Shi, Weiming; Liao, Xingrong; Yang, Yudong; Yu, Zhi-Xiang; You, Jingsong
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 676 - 686
• a: 8.4176 ± 0.0005 Å
• b: 10.9015 ± 0.0006 Å
• c: 11.3672 ± 0.0007 Å
• α: 110.376 ± 0.005°
• β: 95.24 ± 0.005°
• γ: 92.506 ± 0.005°
• Cell volume: 970.56 ± 0.1 ų
• Cell temperature: 291.4 ± 0.7 K
• Ambient diffraction temperature: 291.4 ± 0.7 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1746
• Weighted residual factors for all reflections included in the refinement: 0.1885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No