Information card for entry 4517732

Structure parameters

• Formula: C21 H14 Au Cl O
• Calculated formula: C21 H14 Au Cl O
• SMILES: [Au](Cl)c1c([o+]c(c2ccccc12)c1ccccc1)c1ccccc1
• Title of publication: Gold(I) or Gold(III) as Real Intermediate Species in Gold-Catalyzed Cycloaddition Reactions of Enynal/Enynone?
• Authors of publication: Zhang, Caiyun; Wang, Gendi; Zhan, Licheng; Yang, Xueyan; Wang, Jiwei; Wei, Yin; Xu, Sheng; Shi, Min; Zhang, Jun
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 6682 - 6690
• a: 7.9594 ± 0.0008 Å
• b: 9.7061 ± 0.001 Å
• c: 11.5124 ± 0.0012 Å
• α: 72.844 ± 0.001°
• β: 89.113 ± 0.002°
• γ: 80.497 ± 0.001°
• Cell volume: 837.63 ± 0.15 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No