Information card for entry 7014631

Structure parameters

• Chemical name: thiodiethanol-S-oxide
• Formula: C4 H10 O3 S
• Calculated formula: C4 H10 O3 S
• SMILES: O=S(CCO)CCO
• Title of publication: Synthesis of gold(i) fluoroalkyl and fluoroalkenyl-substituted phosphine complexes and factors affecting their crystal packing.
• Authors of publication: Barnes, Nicholas A.; Brisdon, Alan K.; William Brown, F. R.; Cross, Wendy I.; Crossley, Ian R.; Fish, Cheryl; Herbert, Christopher J.; Pritchard, Robin G.; Warren, John E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 8
• Pages of publication: 1743 - 1750
• a: 11.0805 ± 0.0004 Å
• b: 4.7871 ± 0.0002 Å
• c: 12.3153 ± 0.0005 Å
• α: 90°
• β: 103.964 ± 0.002°
• γ: 90°
• Cell volume: 633.94 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0441
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No