Information card for entry 4118574

Structure parameters

• Formula: C4 H11 N O3 S
• Calculated formula: C4 H11 N O3 S
• SMILES: [NH3+]CCCCS(=O)(=O)[O-]
• Title of publication: Variable-Temperature 17O NMR Studies Allow Quantitative Evaluation of Molecular Dynamics in Organic Solids
• Authors of publication: Xianqi Kong; Luke A. O'Dell; Victor Terskikh; Eric Ye; Ruiyao Wang; Gang Wu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 14609 - 14617
• a: 5.2815 ± 0.0002 Å
• b: 14.9489 ± 0.0004 Å
• c: 8.7463 ± 0.0003 Å
• α: 90°
• β: 91.692 ± 0.002°
• γ: 90°
• Cell volume: 690.24 ± 0.04 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No