Information card for entry 7151459

Structure parameters

• Formula: C13 H18 S2
• Calculated formula: C13 H18 S2
• 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: 18.2162 ± 0.0002 Å
• b: 9.0748 ± 0.0001 Å
• c: 16.3181 ± 0.0002 Å
• α: 90°
• β: 103.177 ± 0.001°
• γ: 90°
• Cell volume: 2626.49 ± 0.05 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: 0.0575
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No