Information card for entry 4034856

Structure parameters

• Formula: C29 H16 O
• Calculated formula: C29 H16 O
• SMILES: O=C(c1ccc2c3cccc4cccc(c5cccc1c25)c34)C#Cc1ccccc1
• 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: 11.2787 ± 0.0002 Å
• b: 10.57881 ± 0.00017 Å
• c: 31.2091 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3723.72 ± 0.11 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No