Information card for entry 4034859

Structure parameters

• Formula: C31 H20 O
• Calculated formula: C31 H20 O
• SMILES: c12ccc3cccc4c5cccc6ccc(c(c1c34)c56)c(c2C(=O)c1ccc(cc1)C)C
• 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: 10.0272 ± 0.0002 Å
• b: 15.6481 ± 0.0004 Å
• c: 13.5191 ± 0.0004 Å
• α: 90°
• β: 109.497 ± 0.003°
• γ: 90°
• Cell volume: 1999.6 ± 0.1 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0592
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No