Information card for entry 1574593

Structure parameters

• Formula: C24 H18
• Calculated formula: C24 H18
• Title of publication: Transition metal-free vs. metal-catalyzed cyclotrimerization of didehydro[8]annulenes (COTynes): a complex pathway to non-planar PAHs – Dewar benzenes vs. benzotri[8]annulenes
• Authors of publication: Bello-García, Jesús; Varela, Jesús A.; Saá, Carlos
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 10874 - 10880
• a: 9.4244 ± 0.0004 Å
• b: 9.6598 ± 0.0005 Å
• c: 10.1931 ± 0.0005 Å
• α: 75.257 ± 0.005°
• β: 82.012 ± 0.004°
• γ: 67.21 ± 0.004°
• Cell volume: 826.5 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No