Information card for entry 1573025

Structure parameters

• Formula: C142 H163 Cl
• Calculated formula: C142 H163 Cl
• Title of publication: π-extended pyrenes: from an antiaromatic buckybowl to doubly curved nanocarbons with gulf architectures.
• Authors of publication: Liu, Binbin; Jin, Zhengxiong; Liu, Xinyue; Sun, Lanfei; Yang, Cao; Zhang, Lei
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 40
• Pages of publication: 16529 - 16535
• a: 23.7294 ± 0.0002 Å
• b: 16.1006 ± 0.0001 Å
• c: 31.9392 ± 0.0002 Å
• α: 90°
• β: 101.58 ± 0.001°
• γ: 90°
• Cell volume: 11954.2 ± 0.15 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.2011
• Weighted residual factors for all reflections included in the refinement: 0.2191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No