Information card for entry 4134252

Structure parameters

• Formula: C60 H80
• Calculated formula: C60 H80
• SMILES: c12c3cc4c(c1)C(c1c(C4CCCCC)cc4C(c5cc6C(c7cc(c(cc7C(c6cc5C(c4c1)(C)C)(C)C)C2(C)C)C3CCCCC)CCCCC)CCCCC)(C)C
• Title of publication: Toward the synthesis of a highly strained hydrocarbon belt.
• Authors of publication: Shi, Tan-Hao; Guo, Qing-Hui; Tong, Shuo; Wang, Mei-Xiang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 14.2701 ± 0.0007 Å
• b: 21.8579 ± 0.001 Å
• c: 17.2886 ± 0.0008 Å
• α: 90°
• β: 110.914 ± 0.005°
• γ: 90°
• Cell volume: 5037.3 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0974
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No