Information card for entry 2005126

Structure parameters

• Chemical name: 1,6-bis(1,3-dioxolan-2-one)-2,5-dithiahexane
• Formula: C10 H14 O6 S2
• Calculated formula: C10 H14 O6 S2
• SMILES: O=C1OC[C@@H](O1)CSCCSC[C@@H]1COC(=O)O1
• Title of publication: 2,5-Dithiahexane-1,6-diyl-4,4'-bis(1,3-dioxolan-2-one)
• Authors of publication: Blake, A. J.; Parsons, S.; Richtzenhain, H.; Schröder, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1699 - 1701
• a: 11.614 ± 0.014 Å
• b: 5.288 ± 0.005 Å
• c: 10.602 ± 0.015 Å
• α: 90°
• β: 110.02 ± 0.03°
• γ: 90°
• Cell volume: 611.8 ± 1.3 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 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: 0.0903
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections: 0.1948
• Weighted residual factors for significantly intense reflections: 0.1749
• Goodness-of-fit parameter for all reflections: 1.162
• Goodness-of-fit parameter for significantly intense reflections: 1.217
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No