Information card for entry 1507431

Structure parameters

• Formula: C12 H20 S4
• Calculated formula: C12 H20 S4
• SMILES: S1C=CSCCCCSC=CSCCCC1
• Title of publication: Self-Organization of Chalcogen-Containing Cyclic Alkynes and Alkenes To Yield Columnar Structures
• Authors of publication: Werz, Daniel B.; Staeb, Tobias H.; Benisch, Christoph; Rausch, Bernhard J.; Rominger, Frank; Gleiter, Rolf
• Journal of publication: Organic Letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 339
• a: 5.2225 ± 0.0002 Å
• b: 10.3139 ± 0.0004 Å
• c: 14.2995 ± 0.0005 Å
• α: 90°
• β: 99.951 ± 0.001°
• γ: 90°
• Cell volume: 758.65 ± 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: 0.0335
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No