Information card for entry 1568664

Structure parameters

• Formula: C73 H57 Cl5
• Calculated formula: C73 H57 Cl5
• SMILES: Clc1ccc(Cl)c2c1c1c3ccccc3c3c4c5ccc(cc5c5cc(cc6c7cc(cc8c9cc(ccc9c9c%10c%11ccccc%11c2c2c1c3c(c4c56)c(c9c78)c%102)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.ClC(Cl)Cl
• Title of publication: Buckybowl and its chiral hybrids featuring eight-membered rings and helicene units.
• Authors of publication: Duan, Yuxiao; Chen, Meng; Hayashi, Hironobu; Yamada, Hiroko; Liu, Xinyue; Zhang, Lei
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 38
• Pages of publication: 10420 - 10428
• a: 31.90908 ± 0.00014 Å
• b: 31.90908 ± 0.00014 Å
• c: 37.2706 ± 0.00018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 32864.4 ± 0.3 ų
• Cell temperature: 169.99 ± 0.12 K
• Ambient diffraction temperature: 169.99 ± 0.12 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.1871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No