Information card for entry 1568666

Structure parameters

• Formula: C132 H54
• Calculated formula: C132 H54
• SMILES: c12c3c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c6c6c5c5c9c9c4c4c3c3c8c8c2c2c7c1c1c2c2c8c7c3c4c3c9c4c5c6c5c%10c1c1c2c7c3c4c51.c12c3cccc4c5ccc6c7cccc8c9c%10c%11c%12c(c%13c%14c(c1c1c(c%14cc(c%13)C(C)(C)C)cc(cc1)C(C)(C)C)c1c%11c9c9c(c78)c6c5c(c34)c9c21)cc(cc%12c1c%10ccc(c1)C(C)(C)C)C(C)(C)C
• 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: 19.4705 ± 0.0002 Å
• b: 18.0286 ± 0.0001 Å
• c: 26.3919 ± 0.0003 Å
• α: 90°
• β: 100.346 ± 0.001°
• γ: 90°
• Cell volume: 9113.61 ± 0.15 ų
• Cell temperature: 172.99 ± 0.1 K
• Ambient diffraction temperature: 172.99 ± 0.1 K
• Number of distinct elements: 2
• 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: 0.0914
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.2206
• Weighted residual factors for all reflections included in the refinement: 0.2338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No