Information card for entry 2203243

Structure parameters

• Formula: C14 H28 O2 S4
• Calculated formula: C14 H28 O2 S4
• SMILES: COC[C@@H]1SCCCCS[C@H](SCCCCS1)COC
• Title of publication: 2,9-Bis(methoxymethyl)-1,3,8,10-tetrathiacyclotetradecane
• Authors of publication: Gültekin, Zeynep; Bayrak, Hacer; Frey, Wolfgang; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o157 - o159
• a: 10.5512 ± 0.001 Å
• b: 10.4538 ± 0.0012 Å
• c: 8.2152 ± 0.001 Å
• α: 90°
• β: 91.061 ± 0.01°
• γ: 90°
• Cell volume: 905.98 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0587
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes