Information card for entry 2107967

Structure parameters

• Formula: C15 H28 S Si
• Calculated formula: C15 H28 S Si
• SMILES: [Si](C(C)C)(C(C)C)(C(C)C)C#C/C=C(SC)/C
• Title of publication: Crystal chemistry of trialkylsilyl-capped (3<i>Z</i>)-4-(methylthio)-3-penten-1-yne: polymorphism, twinning and ambiguity of order–disorder descriptions
• Authors of publication: Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 753 - 762
• a: 7.962 ± 0.002 Å
• b: 13.842 ± 0.003 Å
• c: 15.326 ± 0.003 Å
• α: 92.33 ± 0.006°
• β: 99.313 ± 0.01°
• γ: 90.721 ± 0.011°
• Cell volume: 1665.1 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.74
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes