Information card for entry 1574592

Structure parameters

• Formula: C16 H12
• Calculated formula: C16 H12
• 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: 6.4618 ± 0.0002 Å
• b: 7.8144 ± 0.0002 Å
• c: 22.3901 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1130.59 ± 0.05 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 2
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No