Information card for entry 7239228

Structure parameters

• Formula: C13 H24 O S2
• Calculated formula: C13 H24 O S2
• Title of publication: Studies on the double alkylation of 2,2-disubstituted-1,3-dithiacycloalkane-S-oxides: synthesis of tertiary thiol derivatives
• Authors of publication: Fuchs, Christian; Edgar, Mark; Elsegood, Mark R. J.; Weaver, George W.
• Journal of publication: RSC Advances
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 44
• Pages of publication: 21911
• a: 8.1567 ± 0.0006 Å
• b: 6.6861 ± 0.0005 Å
• c: 12.7905 ± 0.001 Å
• α: 90°
• β: 97.2784 ± 0.0011°
• γ: 90°
• Cell volume: 691.93 ± 0.09 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: 0.0279
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No