Information card for entry 1554333

Structure parameters

• Formula: C127.75 H123 O1.75
• Calculated formula: C127.75 H123 O1.75
• Title of publication: Expanding the scope of peropyrenes and teropyrenes through a facile InCl3-catalyzed multifold alkyne benzannulation
• Authors of publication: Yang, Wenlong; Kazemi, Rezvan R.; Karunathilake, Nelum; Catalano, Vincent J.; Alpuche-Aviles, Mario A.; Chalifoux, Wesley A.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 15
• Pages of publication: 2288
• a: 32.048 ± 0.0019 Å
• b: 25.4121 ± 0.0015 Å
• c: 26.3829 ± 0.0015 Å
• α: 90°
• β: 102.865 ± 0.0011°
• γ: 90°
• Cell volume: 20947 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1598
• Residual factor for significantly intense reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.2135
• Weighted residual factors for all reflections included in the refinement: 0.244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No