Information card for entry 4126377

Structure parameters

• Formula: C62 H54 O4
• Calculated formula: C62 H54 O4
• SMILES: O(c1ccc(C#Cc2c(c(cc(c2)C(C)(C)C)C#Cc2ccc(OC)cc2)c2ccc(cc2)c2c(cc(cc2C#Cc2ccc(OC)cc2)C(C)(C)C)C#Cc2ccc(OC)cc2)cc1)C
• 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: 13.6105 ± 0.0018 Å
• b: 14.975 ± 0.002 Å
• c: 15.35 ± 0.002 Å
• α: 96.317 ± 0.002°
• β: 109.352 ± 0.002°
• γ: 116.97 ± 0.002°
• Cell volume: 2501.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0951
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No