Information card for entry 7029114

Structure parameters

• Formula: C6 H11 Au Cl2 S3
• Calculated formula: C6 H11 Au Cl2 S3
• SMILES: [Au](Cl)[Cl-].S1CC[S+]2CCSC[C@H]12
• Title of publication: Gold(iii) assisted C-H activation of 1,4,7-trithiacyclononane: synthesis and spontaneous resolution of a bicyclic chiral sulfonium salt.
• Authors of publication: Janzen, D. E.; Kooyman, A. M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 9
• Pages of publication: 3424 - 3427
• a: 8.4391 ± 0.001 Å
• b: 9.0867 ± 0.0011 Å
• c: 14.9595 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1147.1 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No