Information card for entry 7124058

Structure parameters

• Formula: C58 H37 Br O2
• Calculated formula: C58 H37 Br O2
• 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: 10.0716 ± 0.0003 Å
• b: 12.9698 ± 0.0004 Å
• c: 15.7503 ± 0.0004 Å
• α: 91.289 ± 0.002°
• β: 95.804 ± 0.001°
• γ: 90.059 ± 0.002°
• Cell volume: 2046.33 ± 0.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2
• Residual factor for significantly intense reflections: 0.1076
• Weighted residual factors for significantly intense reflections: 0.2301
• Weighted residual factors for all reflections included in the refinement: 0.3081
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No