Information card for entry 4134591

Structure parameters

• Formula: C102 H82 Cl12 N2 O4
• Calculated formula: C102 H82 Cl12 N2 O4
• SMILES: O=C1N(C(=O)c2cc3c4c(c5cc6C(=O)N(C(=O)c7cc8c9c(c%10cc1c2c1c3c5c(c67)c8c%101)c1c(cc9)ccc2ccc3ccc5c(c3c12)c1c(cc5)cccc1)C(CCCCC)CCCCC)ccc1c4c2c(ccc3c2c2c(cc3)ccc3ccccc23)cc1)C(CCCCC)CCCCC.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.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: 15.2028 ± 0.0003 Å
• b: 14.7948 ± 0.0002 Å
• c: 20.705 ± 0.0007 Å
• α: 90°
• β: 104.281 ± 0.003°
• γ: 90°
• Cell volume: 4513.1 ± 0.2 ų
• Cell temperature: 169.99 ± 0.12 K
• Ambient diffraction temperature: 169.99 ± 0.12 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: 0.2094
• Residual factor for significantly intense reflections: 0.1532
• Weighted residual factors for significantly intense reflections: 0.361
• Weighted residual factors for all reflections included in the refinement: 0.3859
• Goodness-of-fit parameter for all reflections included in the refinement: 2.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No