Information card for entry 4126375

Structure parameters

• Formula: C62 H54 O4
• Calculated formula: C62 H54 O4
• SMILES: c1cc2c3c(cc(cc3cc(c2c2c(cc3cc(cc(c3c12)C#Cc1ccc(cc1)OC)C(C)(C)C)c1ccc(cc1)OC)c1ccc(cc1)OC)C(C)(C)C)C#Cc1ccc(cc1)OC
• Title of publication: Chiral Peropyrene: Synthesis, Structure, and Properties.
• Authors of publication: Yang, Wenlong; Longhi, Giovanna; Abbate, Sergio; Lucotti, Andrea; Tommasini, Matteo; Villani, Claudio; Catalano, Vincent J.; Lykhin, Aleksandr O.; Varganov, Sergey A.; Chalifoux, Wesley A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 10.8602 ± 0.0012 Å
• b: 49.701 ± 0.006 Å
• c: 9.533 ± 0.0011 Å
• α: 90°
• β: 114.508 ± 0.002°
• γ: 90°
• Cell volume: 4682 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2106
• Residual factor for significantly intense reflections: 0.1696
• Weighted residual factors for significantly intense reflections: 0.4202
• Weighted residual factors for all reflections included in the refinement: 0.4468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.607
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No