Information card for entry 2015723

Structure parameters

• Chemical name: 1-tert-Butylsulfonyl-2-tert-butylsulfinylethyne
• Formula: C10 H18 O3 S2
• Calculated formula: C10 H18 O3 S2
• SMILES: CC(S(=O)C#CS(=O)(=O)C(C)(C)C)(C)C
• Title of publication: Bis(<i>tert</i>-butylsulfonyl)ethyne and 1-<i>tert</i>-butylsulfinyl-2-<i>tert</i>-butylsulfonylethyne
• Authors of publication: Werz, Daniel B.; Ohlbach, Frank; Rominger, Frank; Gleiter, Rolf
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o1 - o3
• a: 5.7463 ± 0.0004 Å
• b: 10.7328 ± 0.0008 Å
• c: 10.5299 ± 0.0007 Å
• α: 90°
• β: 92.109 ± 0.001°
• γ: 90°
• Cell volume: 648.98 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes