Information card for entry 4106400

Structure parameters

• Formula: C12 H7.5 Cl1.5
• Calculated formula: C12 H7.5 Cl1.5
• 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: 13.834 ± 0.003 Å
• b: 17.699 ± 0.004 Å
• c: 10.49 ± 0.002 Å
• α: 90°
• β: 130.56 ± 0.03°
• γ: 90°
• Cell volume: 1951.3 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No