Information card for entry 1563865

Structure parameters

• Formula: C58 H37 Cl O2
• Calculated formula: C58 H37 Cl O2
• SMILES: O=C1c2cc3c4ccc(c5ccc(c6ccc(cc6)c6ccc(cc6)c6ccc(cc6)c6ccc(cc6)c6cc7c([C@@H]1[C@@H](c2cc3)C7=O)cc6)cc5)cc4.Clc1ccccc1
• Title of publication: Enantiopure nanohoops through racemic resolution of diketo[n]CPPs by chiral derivatization as precursors to DBP[n]CPPs
• Authors of publication: Wassy, Daniel; Hermann, Mathias; Wössner, Jan S.; Frédéric, Lucas; Pieters, Grégory; Esser, Birgit
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 14.086 ± 0.003 Å
• b: 13.495 ± 0.003 Å
• c: 22.525 ± 0.005 Å
• α: 90°
• β: 106.657 ± 0.009°
• γ: 90°
• Cell volume: 4102.1 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No