Information card for entry 4134247

Structure parameters

• Formula: C104 H64 Cl8 N8 O8
• Calculated formula: C104 H64 Cl8 N8 O8
• SMILES: ClC1=C(Cl)C(=O)[C@]2(C3c4c5c(c6c(c4CC)C4[C@]7([C@](C#N)(C(=O)C(=C(C7=O)Cl)Cl)C6c6c(c7c(c(c46)CC)C4c6c(c(c8cc(cc(c8)C)C)c8C9[C@@]%10(C#N)C(=O)C(=C(Cl)C(=O)[C@@]%10(C#N)C(c%10c9c(c9cc(cc(c9)C)C)c(c3c%10CC)C5[C@@]2(C#N)C1=O)c8c6CC)Cl)C7[C@@]1([C@@]4(C#N)C(=O)C(=C(C1=O)Cl)Cl)C#N)c1cc(C)cc(c1)C)C#N)c1cc(cc(c1)C)C)C#N.ClC1=C(Cl)C(=O)[C@@]2(C3c4c5c(c6c(c4CC)C4[C@@]7([C@@](C#N)(C(=O)C(=C(C7=O)Cl)Cl)C6c6c(c7c(c(c46)CC)C4c6c(c(c8cc(cc(c8)C)C)c8C9[C@]%10(C#N)C(=O)C(=C(Cl)C(=O)[C@]%10(C#N)C(c%10c9c(c9cc(cc(c9)C)C)c(c3c%10CC)C5[C@]2(C#N)C1=O)c8c6CC)Cl)C7[C@]1([C@]4(C#N)C(=O)C(=C(C1=O)Cl)Cl)C#N)c1cc(C)cc(c1)C)C#N)c1cc(cc(c1)C)C)C#N
• 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: 14.0137 ± 0.001 Å
• b: 14.8522 ± 0.0007 Å
• c: 30.5015 ± 0.0014 Å
• α: 99.833 ± 0.004°
• β: 96.296 ± 0.005°
• γ: 101.675 ± 0.005°
• Cell volume: 6056.9 ± 0.6 ų
• Cell temperature: 102 ± 1 K
• Ambient diffraction temperature: 102 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1601
• Residual factor for significantly intense reflections: 0.1318
• Weighted residual factors for significantly intense reflections: 0.3647
• Weighted residual factors for all reflections included in the refinement: 0.3834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.325
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No