Information card for entry 4134123

Structure parameters

• Formula: C50 H59 N
• Calculated formula: C50 H59 N
• SMILES: c12c3cc4c(c1)C(c1cc5c(cc1CC4)CCc1c(cc4c(c1)CCc1c(cc(C2CCC)c(c1)CC3)C4CCC)C5CCC)CCC.CC#N
• 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: 14.1678 ± 0.0002 Å
• b: 17.2717 ± 0.0003 Å
• c: 17.8226 ± 0.0002 Å
• α: 90°
• β: 97.914 ± 0.001°
• γ: 90°
• Cell volume: 4319.69 ± 0.11 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 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: 0.0773
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1735
• Weighted residual factors for all reflections included in the refinement: 0.1885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No