Information card for entry 4036091

Structure parameters

• Formula: C98 H124 Cl6 N2 O12
• Calculated formula: C98 H124 Cl6 N2 O12
• SMILES: C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.O=C1N(C(=O)c2c3c1c(cc1c3c(cc2c2c(OC)cccc2OC)c2c3c1cc(c1c3c(c(c2)c2c(OC)cccc2OC)C(=O)N(C1=O)C[C@@H](CCCCCCCCCC)CCCCCCCC)c1c(OC)cccc1OC)c1c(OC)cccc1OC)C[C@H](CCCCCCCCCC)CCCCCCCC
• 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: 16.5071 ± 0.0007 Å
• b: 12.026 ± 0.0005 Å
• c: 47.761 ± 0.002 Å
• α: 90°
• β: 98.26 ± 0.003°
• γ: 90°
• Cell volume: 9382.9 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.2786
• Residual factor for significantly intense reflections: 0.1678
• Weighted residual factors for significantly intense reflections: 0.4148
• Weighted residual factors for all reflections included in the refinement: 0.4726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.337
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No