Information card for entry 4117246

Structure parameters

• Formula: C18 H14
• Calculated formula: C18 H14
• SMILES: c1(ccccc1)C1CC2=Cc3ccccc3C2=C1
• Title of publication: Experimental and Computational Evidence for Gold Vinylidenes: Generation from Terminal Alkynes via a Bifurcation Pathway and Facile C-H Insertions
• Authors of publication: Longwu Ye; Yanzhao Wang; Donald H. Aue; Liming Zhang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 31 - 34
• a: 17.6359 ± 0.0011 Å
• b: 17.6227 ± 0.0013 Å
• c: 7.9994 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2486.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No