Information card for entry 4134607

Structure parameters

• Formula: C198 H208 N8 O16
• Calculated formula: C198 H208 N8 O16
• SMILES: N1(C(=O)c2ccc3c4c5c(c6c(c7c5c5c3ccc3C(=O)N(C(=O)c(c7)c53)C(CCCCC)CCCCC)c3cc5C(=O)N(C(=O)c7cc8c9c%10c%11c(c6cc6C(=O)N(C(=O)c(cc%10c%10c8ccc8c%10c%10c%12c%13c%14c%15c(cc%16C(=O)N(C(=O)c(c%12)c%14%16)C(CCCCC)CCCCC)c%12c%14c%16c%17c(ccc%18C(=O)N(C(=O)c(c%14)c%17%18)C(CCCCC)CCCCC)c%14ccc%17C(=O)N(C(=O)c%18cc(c%16c%14c%17%18)c%12c%12cc%14C(=O)N(C(=O)c%16cc(c%13c(c%15%12)c%14%16)c%10cc8)C(CCCCC)CCCCC)C(CCCCC)CCCCC)c%116)C(CCCCC)CCCCC)c3c9c57)C(CCCCC)CCCCC)cc(c24)C1=O)C(CCCCC)CCCCC
• Title of publication: The Structural Origins of Intense Circular Dichroism in a Waggling Helicene Nanoribbon.
• Authors of publication: Schuster, Nathaniel J.; Joyce, Leo A.; Paley, Daniel W.; Ng, Fay; Steigerwald, Michael L.; Nuckolls, Colin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 15
• Pages of publication: 7066 - 7074
• a: 40.116 ± 0.003 Å
• b: 20.2528 ± 0.0012 Å
• c: 23.0493 ± 0.0015 Å
• α: 90°
• β: 100.858 ± 0.006°
• γ: 90°
• Cell volume: 18391 ± 2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.3035
• Residual factor for significantly intense reflections: 0.1806
• Weighted residual factors for significantly intense reflections: 0.4585
• Weighted residual factors for all reflections included in the refinement: 0.5347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.327
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No