Information card for entry 4134595

Structure parameters

• Formula: C102 H82 Cl12 N2 O4
• Calculated formula: C102 H82 Cl12 N2 O4
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O=C1N(C(=O)c2cc3c4c(c5cc6c7c(cc8c9c%10c(c%11c8ccc8c%11c%11c(cc8)ccc8c%11c%11c(cc8)ccc8ccccc%118)cc1c2c%10c3c5c79)C(=O)N(C6=O)C(CCCCC)CCCCC)ccc1c4c2c(ccc3c2c2c(cc3)ccc3ccccc23)cc1)C(CCCCC)CCCCC.ClC(Cl)Cl
• Title of publication: Perylene Diimide-Embedded Double [8]Helicenes.
• Authors of publication: Liu, Bo; Böckmann, Marcus; Jiang, Wei; Doltsinis, Nikos L.; Wang, Zhaohui
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 15.2129 ± 0.0004 Å
• b: 14.7868 ± 0.0004 Å
• c: 20.7684 ± 0.0007 Å
• α: 90°
• β: 103.878 ± 0.003°
• γ: 90°
• Cell volume: 4535.5 ± 0.2 ų
• Cell temperature: 169.99 ± 0.11 K
• Ambient diffraction temperature: 169.99 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1559
• Residual factor for significantly intense reflections: 0.1375
• Weighted residual factors for significantly intense reflections: 0.3298
• Weighted residual factors for all reflections included in the refinement: 0.3437
• Goodness-of-fit parameter for all reflections included in the refinement: 2.337
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No