Information card for entry 4134122

Structure parameters

• Formula: C48 H68
• Calculated formula: C48 H68
• SMILES: c1c2[C@@H](CCC)[C@H]3C[C@H]4[C@H](c5cc6[C@H]([C@H]7C[C@H]8[C@H](c1c1cc2CC[C@@H]3C[C@@H]4CCc5cc6CC[C@@H]7C[C@@H]8CC1)CCC)CCC)CCC
• Title of publication: Hydrocarbon Belts with Truncated Cone Structures.
• Authors of publication: Zhang, Qian; Zhang, Yan-E; Tong, Shuo; Wang, Mei-Xiang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 3
• Pages of publication: 1196 - 1199
• a: 17.5666 ± 0.0004 Å
• b: 11.9458 ± 0.0002 Å
• c: 21.4091 ± 0.0005 Å
• α: 90°
• β: 111.119 ± 0.003°
• γ: 90°
• Cell volume: 4190.89 ± 0.18 ų
• Cell temperature: 169.98 ± 0.1 K
• Ambient diffraction temperature: 169.98 ± 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: 0.0727
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1776
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No