Information card for entry 2018379

Structure parameters

• Common name: chloroform‒dimethyl sulfoxide (2/1)
• Chemical name: dimethyl sulfoxide‒trichloromethane (1/2)
• Formula: C4 H8 Cl6 O S
• Calculated formula: C4 H8 Cl6 O S
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.CS(=O)C
• Title of publication: Molecular complexes of dimethyl sulfoxide with tri- and dichloromethane
• Authors of publication: Yufit, Dmitry S.; Howard, Judith A. K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o37 - o40
• a: 5.9679 ± 0.0003 Å
• b: 9.0041 ± 0.0006 Å
• c: 23.1424 ± 0.0015 Å
• α: 90°
• β: 91.63 ± 0.01°
• γ: 90°
• Cell volume: 1243.07 ± 0.13 ų
• Cell temperature: 185.15 K
• Ambient diffraction temperature: 185.15 K
• Number of distinct elements: 5
• 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: 0.0284
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.0555
• 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