Information card for entry 4134594

Structure parameters

• Formula: C98 H78 N2 O4
• Calculated formula: C98 H78 N2 O4
• SMILES: N1(C(CCCCC)CCCCC)C(=O)c2c3c4c5c6c7c8c(C(=O)N(C(CCCCC)CCCCC)C(=O)c8cc8c7c4c(c2)c2c4c7c(ccc4ccc82)ccc2ccc4c(c72)c2ccccc2cc4)cc6c2ccc4c(c2c5cc3C1=O)c1c(cc4)ccc2ccc3ccc4ccccc4c3c12
• 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: 16.3803 ± 0.0003 Å
• b: 29.3997 ± 0.0006 Å
• c: 34.6846 ± 0.0005 Å
• α: 70.914 ± 0.002°
• β: 88.745 ± 0.001°
• γ: 88.207 ± 0.001°
• Cell volume: 15776.1 ± 0.5 ų
• Cell temperature: 169.99 ± 0.13 K
• Ambient diffraction temperature: 169.99 ± 0.13 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2294
• Residual factor for significantly intense reflections: 0.1979
• Weighted residual factors for significantly intense reflections: 0.4492
• Weighted residual factors for all reflections included in the refinement: 0.478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.782
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No