Information card for entry 7151461

Structure parameters

• Formula: C14 H20 S2
• Calculated formula: C14 H20 S2
• SMILES: S1C#CCCCCCCCC#CSCCC1
• Title of publication: Syntheses and solid state structures of cyclic diynes with two chalcogen centres ? a competition between weak interactions
• Authors of publication: Schulte, J. Hilko; Werz, Daniel B.; Rominger, Frank; Gleiter, Rolf
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 15
• Pages of publication: 2788
• a: 14.4829 ± 0.0002 Å
• b: 10.9233 ± 0.0002 Å
• c: 9.0174 ± 0.0001 Å
• α: 90°
• β: 94.972 ± 0.001°
• γ: 90°
• Cell volume: 1421.19 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• 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: 0.0368
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No