Information card for entry 1554331

Structure parameters

• Formula: C68 H74
• Calculated formula: C68 H74
• 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: 9.3311 ± 0.0006 Å
• b: 9.8219 ± 0.0006 Å
• c: 16.1042 ± 0.001 Å
• α: 103.794 ± 0.001°
• β: 94.992 ± 0.001°
• γ: 112.566 ± 0.001°
• Cell volume: 1297.14 ± 0.14 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: 0.0998
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1856
• Weighted residual factors for all reflections included in the refinement: 0.203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No