Information card for entry 4134118

Structure parameters

• Formula: C49 H51 N O2
• Calculated formula: C49 H51 N O2
• SMILES: c1c2C(c3cc4C(c5cc6C(c7cc8C(c1c1C=Cc8cc7C=Cc6cc5C=Cc4cc3C=Cc2c1)CCC)CCC)CCC)CCC.N(=O)(=O)C
• 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: 16.8553 ± 0.0004 Å
• b: 12.3832 ± 0.0003 Å
• c: 37.1996 ± 0.0008 Å
• α: 90°
• β: 93.846 ± 0.002°
• γ: 90°
• Cell volume: 7746.9 ± 0.3 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1141
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.2209
• Weighted residual factors for all reflections included in the refinement: 0.2584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No