Information card for entry 1550878

Structure parameters

• Formula: C161 H153 N3 O6
• Calculated formula: C161 H153 N3 O6
• SMILES: O=C1N(C(CCCCC)CCCCC)C(=O)c2c3c1cc1c4c3c3c(c2)c2c(cc(cc2)C(C)(C)C)c2c3c3c5c(C67C(c8cc9c%10c(c%11cc%12C(=O)N(C(CCCCC)CCCCC)C(=O)c%13c%12c%12c%11c9c9c8c7cc7c9c%12c(c%13)c8c7cc(cc8)C(C)(C)C)ccc(c%10)C(C)(C)C)(c5cc(c43)c3c1ccc(c3)C(C)(C)C)c1c3c6cc4c5c(c6cc7C(=O)N(C(CCCCC)CCCCC)C(=O)c8c7c7c6c4c3c3c7c(c8)c4c(c3c1)cc(cc4)C(C)(C)C)ccc(c5)C(C)(C)C)c2
• Title of publication: Triperyleno[3,3,3]propellane triimides: Achieving a New Generation of Quasi-D3h Symmetric Nanostructures in Organic Electronics
• Authors of publication: Lv, Lingling; Roberts, Josiah; Xiao, Chengyi; Jia, Zhenmei; Jiang, Wei; Zhang , Guowei; Risko, Chad; Zhang, Lei
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 18.204 ± 0.004 Å
• b: 24.592 ± 0.005 Å
• c: 36.283 ± 0.007 Å
• α: 90°
• β: 89.882 ± 0.004°
• γ: 90°
• Cell volume: 16243 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.151
• Residual factor for significantly intense reflections: 0.1194
• Weighted residual factors for significantly intense reflections: 0.3122
• Weighted residual factors for all reflections included in the refinement: 0.3459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.382
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No