Information card for entry 4106401

Structure parameters

• Formula: C24 H15 Cl3
• Calculated formula: C24 H15 Cl3
• SMILES: Clc1c(Cl)c(c(c(Cl)c1c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Mechanisms of the Thermal Cyclotrimerizations of Fluoro- and Chloroacetylenes: Density Functional Theory Investigation and Intermediate Trapping Experiments
• Authors of publication: Zhong-Ke Yao; Zhi-Xiang Yu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 10864 - 10877
• a: 11.473 ± 0.0015 Å
• b: 11.2327 ± 0.0016 Å
• c: 15.079 ± 0.002 Å
• α: 90°
• β: 97.682 ± 0.009°
• γ: 90°
• Cell volume: 1925.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.053
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No