Information card for entry 1505967

Structure parameters

• Formula: C27 H20
• Calculated formula: C27 H20
• SMILES: C1c2cccc3c4cccc5c6cccc7c6c(c45)c(c23)c1c7C(C)(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: 7.704 ± 0.0006 Å
• b: 20.7495 ± 0.0017 Å
• c: 11.3041 ± 0.0009 Å
• α: 90°
• β: 97.818 ± 0.001°
• γ: 90°
• Cell volume: 1790.2 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No