Information card for entry 1505969

Structure parameters

• Formula: C27 H18
• Calculated formula: C27 H18
• SMILES: C1(c2c3Cc4cccc5c6cccc7c8ccc(C1)c2c8c(c67)c3c45)(C)C
• Title of publication: Synthesis of bowl-shaped polycyclic aromatic hydrocarbons via palladium-catalyzed intramolecular arylation reactions.
• Authors of publication: Kim, Daehwan; Petersen, Jeffrey L.; Wang, Kung K.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 11
• Pages of publication: 2313 - 2316
• a: 9.9891 ± 0.0011 Å
• b: 9.0635 ± 0.0011 Å
• c: 19.991 ± 0.002 Å
• α: 90°
• β: 103.081 ± 0.002°
• γ: 90°
• Cell volume: 1762.9 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No