Information card for entry 1557060

Structure parameters

• Formula: C18 H19 N S Si
• Calculated formula: C18 H19 N S Si
• SMILES: S(c1ccccc1)/C(=C([Si](C)(C)C)\C#N)c1ccccc1
• Title of publication: From 1,2-difunctionalisation to cyanide-transfer cascades ‒ Pd-catalysed cyanosulfenylation of internal (oligo)alkynes
• Authors of publication: Bürger, Marcel; Loch, Maximilian N.; Jones, Peter G.; Werz, Daniel B.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1912 - 1917
• a: 8.52831 ± 0.00011 Å
• b: 10.39109 ± 0.00014 Å
• c: 11.21545 ± 0.00016 Å
• α: 117.584 ± 0.0014°
• β: 92.3119 ± 0.0011°
• γ: 95.1854 ± 0.0011°
• Cell volume: 873.5 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0379
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No