Information card for entry 1563861

Structure parameters

• Formula: C16 H10 O2
• Calculated formula: C16 H10 O2
• SMILES: O=C1c2c(cccc2)[C@H]2[C@@H]1c1c(C2=O)cccc1
• 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: 10.2477 ± 0.0007 Å
• b: 10.2877 ± 0.0005 Å
• c: 10.6997 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1128.02 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No