Information card for entry 4106399

Structure parameters

• Formula: C22 H16 Cl2 O4
• Calculated formula: C22 H16 Cl2 O4
• SMILES: Clc1c(c(c(Cl)c(c1C(=O)OC)C(=O)OC)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: 6.1198 ± 0.0012 Å
• b: 14.968 ± 0.003 Å
• c: 20.82 ± 0.004 Å
• α: 90°
• β: 92.52 ± 0.03°
• γ: 90°
• Cell volume: 1905.3 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.048
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No