Information card for entry 4038264

Structure parameters

• Formula: C60 H34 Cl15 O
• Calculated formula: C60 H34 Cl15 O
• SMILES: Clc1c2c([C]3C(=C2c2c(Cl)cc(Cl)cc2Cl)[C@@]24C(=C(c5c2cc(Cl)cc5Cl)c2c(Cl)cc(Cl)cc2Cl)[C@]2(C3=C(c3c2cc(Cl)cc3Cl)c2c(Cl)cc(Cl)cc2Cl)CC24C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)cc(Cl)c1.Clc1c2c([C]3C(=C2c2c(Cl)cc(Cl)cc2Cl)[C@]24C(=C(c5c2cc(Cl)cc5Cl)c2c(Cl)cc(Cl)cc2Cl)[C@@]2(C3=C(c3c2cc(Cl)cc3Cl)c2c(Cl)cc(Cl)cc2Cl)CC24C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)cc(Cl)c1
• Title of publication: Toward an Air-Stable Triradical with Strong Spin Coupling: Synthesis of Substituted Truxene-5,10,15-triyl.
• Authors of publication: Yang, Xiao; Zhang, Di; Liao, Yinhui; Zhao, Dahui
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 12.3314 ± 0.0002 Å
• b: 13.6344 ± 0.0002 Å
• c: 17.26 ± 0.0002 Å
• α: 86.933 ± 0.001°
• β: 83.316 ± 0.001°
• γ: 88.246 ± 0.001°
• Cell volume: 2877.22 ± 0.07 ų
• Cell temperature: 179.99 ± 0.1 K
• Ambient diffraction temperature: 179.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No