Information card for entry 1507432

Structure parameters

• Formula: C16 H28 S4
• Calculated formula: C16 H28 S4
• SMILES: S1CCCCCCSC=CSCCCCCCSC=C1
• 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: 9.8648 ± 0.0003 Å
• b: 5.2409 ± 0.0002 Å
• c: 18.8504 ± 0.0006 Å
• α: 90°
• β: 100.833 ± 0.001°
• γ: 90°
• Cell volume: 957.21 ± 0.06 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: 0.0393
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No