Information card for entry 1563867

Structure parameters

• Formula: C48 H46 Br2 O6
• Calculated formula: C48 H46 Br2 O6
• SMILES: Brc1ccc(C2(OC)C=CC(OC)(c3ccc(C4(OC)C=CC(OC)(C=C4)c4ccc(C5(OC)C=CC(OC)(C=C5)c5ccc(Br)cc5)cc4)cc3)C=C2)cc1
• 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: 45.887 ± 0.006 Å
• b: 6.88 ± 0.0008 Å
• c: 12.5759 ± 0.0016 Å
• α: 90°
• β: 91.572 ± 0.002°
• γ: 90°
• Cell volume: 3968.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0623
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No