Information card for entry 2006984

Structure parameters

• Common name: Keto[14]aneS~4~
• Chemical name: 1,4,8,11-Tetrathiacyclotetradecan-6-one
• Formula: C10 H18 O S4
• Calculated formula: C10 H18 O S4
• SMILES: S1CCSCC(=O)CSCCSCCC1
• Title of publication: 1,4,8,11-Tetrathiacyclotetradecan-6-one
• Authors of publication: Blake, Alexander J.; Li, Wan-Sheung; Sutton, Liam R.; Schröder, Martin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 245 - 247
• a: 4.8789 ± 0.001 Å
• b: 15.011 ± 0.003 Å
• c: 9.2835 ± 0.0019 Å
• α: 90°
• β: 99.46 ± 0.03°
• γ: 90°
• Cell volume: 670.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0218
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No