Information card for entry 2107966

Structure parameters

• Formula: C9 H16 S Si
• Calculated formula: C9 H16 S Si
• SMILES: [Si](C#C/C=C(SC)/C)(C)(C)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: 5.6366 ± 0.0004 Å
• b: 11.0112 ± 0.0008 Å
• c: 17.8309 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1106.69 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0276
• Weighted residual factors for all reflections included in the refinement: 0.0281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.52
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes