Information card for entry 2200158

Structure parameters

• Formula: C10 H16 O4 S2
• Calculated formula: C10 H16 O4 S2
• SMILES: O=C1CSCCCOC(=O)CSCCCO1
• Title of publication: 1,8-Dioxa-4,11-dithiacyclotetradecane-2,9-dione
• Authors of publication: Koskimies, Jorma; Näsäkkälä, Matti; Mutikainen, Ilpo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: o261 - o263
• a: 5.392 ± 0.0018 Å
• b: 6.858 ± 0.003 Å
• c: 8.96 ± 0.006 Å
• α: 71.88 ± 0.04°
• β: 74.04 ± 0.03°
• γ: 85.41 ± 0.04°
• Cell volume: 302.8 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes