Information card for entry 4034858

Structure parameters

• Formula: C24 H14 O
• Calculated formula: C24 H14 O
• SMILES: O=C(c1ccc2c3cccc4cccc(c5cccc1c25)c34)C#CC
• Title of publication: Functionalization of the "Bay Region" of Perylene in Reaction with 1-Arylalk-2-yn-1-ones Catalyzed by Trifluoromethanesulfonic Acid: One-Step Approach to 1-Acyl-2-alkylbenzo[ ghi]perylenes.
• Authors of publication: Głodek, Marta; Makal, Anna; Plażuk, Damian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 22
• Pages of publication: 14165 - 14174
• a: 12.7858 ± 0.0006 Å
• b: 9.8955 ± 0.0005 Å
• c: 11.8458 ± 0.0006 Å
• α: 90°
• β: 94.954 ± 0.005°
• γ: 90°
• Cell volume: 1493.15 ± 0.13 ų
• Cell temperature: 100.01 ± 0.01 K
• Ambient diffraction temperature: 100.01 ± 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: 0.0747
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No