Information card for entry 2242302

Structure parameters

• Chemical name: Dimethyl sulfoxide
• Formula: C2 H6 O S
• Calculated formula: C2 H6 O S
• SMILES: S(=O)(C)C
• Title of publication: Structural parameters of dimethyl sulfoxide, DMSO, at 100K, based on a redetermination by use of high-quality single-crystal X-ray data
• Authors of publication: Reuter, Hans
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 10
• Pages of publication: 1405 - 1408
• a: 5.2243 ± 0.0003 Å
• b: 6.7414 ± 0.0004 Å
• c: 11.2772 ± 0.0006 Å
• α: 90°
• β: 94.82 ± 0.002°
• γ: 90°
• Cell volume: 395.77 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0322
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes