Information card for entry 1557064

Structure parameters

• Formula: C16 H21 N S Se Si
• Calculated formula: C16 H21 N S Se Si
• SMILES: [Se]1/C(=C(\[Si](C)(C)C(C)(C)C)C#N)Sc2c(C1)cccc2
• 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: 10.6588 ± 0.0004 Å
• b: 8.0663 ± 0.0003 Å
• c: 20.1272 ± 0.0008 Å
• α: 90°
• β: 95.886 ± 0.003°
• γ: 90°
• Cell volume: 1721.35 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0404
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No