Information card for entry 4036090

Structure parameters

• Formula: C122 H164 Cl6 N2 O12
• Calculated formula: C122 H164 Cl6 N2 O12
• SMILES: C1(=O)c2c3c(C(=O)N1C[C@H](CCCCCCCCCC)CCCCCCCC)c1cc4c3c(cc2c2c3OCCCCCCCCOc5c1c(OCCCCCCCCOc2ccc3)ccc5)c1c2c3c5C(=O)N(C(=O)c3c(c1)c1c3OCCCCCCCCOc6c(c5cc42)c(OCCCCCCCCOc1ccc3)ccc6)C[C@@H](CCCCCCCCCC)CCCCCCCC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Doubly Encapsulated Perylene Diimides: Effect of Molecular Encapsulation on Photophysical Properties.
• Authors of publication: Royakkers, Jeroen; Minotto, Alessandro; Congrave, Daniel G.; Zeng, Weixuan; Patel, Adil; Bond, Andrew D.; Bučar, Dejan-Krešimir; Cacialli, Franco; Bronstein, Hugo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 9.9083 ± 0.0004 Å
• b: 15.1863 ± 0.0006 Å
• c: 19.203 ± 0.0008 Å
• α: 91.916 ± 0.003°
• β: 92.93 ± 0.003°
• γ: 101.564 ± 0.003°
• Cell volume: 2824.3 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2857
• Residual factor for significantly intense reflections: 0.1955
• Weighted residual factors for significantly intense reflections: 0.4227
• Weighted residual factors for all reflections included in the refinement: 0.4526
• Goodness-of-fit parameter for all reflections included in the refinement: 2.158
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No