Information card for entry 7124059

Structure parameters

• Formula: C50 H27 Cl
• Calculated formula: C50 H27 Cl
• Title of publication: Intramolecular benzoallene‒alkyne cycloaddition initiated by site-selective SN2’ reaction of epoxytetracene en route to π-extended pyracylene
• Authors of publication: Hamura, Toshiyuki; Kitamura, Kei; Asahina, Kenta; Adachi, Kazuhiko
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 10.264 ± 0.005 Å
• b: 14.861 ± 0.008 Å
• c: 24.721 ± 0.011 Å
• α: 92.409 ± 0.006°
• β: 91.727 ± 0.007°
• γ: 104.223 ± 0.007°
• Cell volume: 3649 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.2024
• Weighted residual factors for all reflections included in the refinement: 0.2493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No