Information card for entry 4106398

Structure parameters

• Formula: C32 H20 Cl4
• Calculated formula: C32 H20 Cl4
• SMILES: ClC12C(=C(C2(Cl)C2(Cl)C1(Cl)C(=C2c1ccccc1)c1ccccc1)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: 9.881 ± 0.002 Å
• b: 9.6458 ± 0.0019 Å
• c: 13.423 ± 0.003 Å
• α: 90°
• β: 97.27 ± 0.03°
• γ: 90°
• Cell volume: 1269.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No