Information card for entry 4134121

Structure parameters

• Formula: C50 H59 O2
• Calculated formula: C50 H59 O2
• SMILES: [O-]C(=O)C.c1c2C(c3cc4c5cc3CCc2cc2c1C(c1cc3c(cc1CC2)CCc1c(cc(C4CCC)c(c1)CC5)C3CCC)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: 10.5901 ± 0.0001 Å
• b: 13.8435 ± 0.0002 Å
• c: 26.7612 ± 0.0004 Å
• α: 90°
• β: 94.326 ± 0.001°
• γ: 90°
• Cell volume: 3912.12 ± 0.09 ų
• Cell temperature: 169.99 ± 0.11 K
• Ambient diffraction temperature: 169.99 ± 0.11 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1856
• Weighted residual factors for all reflections included in the refinement: 0.2035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No