Information card for entry 4133593

Structure parameters

• Formula: C18 H14 Cl2 O2
• Calculated formula: C18 H14 Cl2 O2
• Title of publication: 1,3-Chlorine Shift to a Vinyl Cation: A Combined Experimental and Theoretical Investigation of the E-Selective Gold(I)-Catalyzed Dimerization of Chloroacetylenes.
• Authors of publication: Kreuzahler, Mathis; Daniels, Alyssa; Wölper, Christoph; Haberhauer, Gebhard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 3
• Pages of publication: 1337 - 1348
• a: 18.1358 ± 0.001 Å
• b: 22.5942 ± 0.0013 Å
• c: 7.6401 ± 0.0004 Å
• α: 90°
• β: 98.3549 ± 0.0018°
• γ: 90°
• Cell volume: 3097.4 ± 0.3 ų
• Cell temperature: 131 ± 2 K
• Ambient diffraction temperature: 131 ± 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: 0.0386
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No