Information card for entry 1575358

Structure parameters

• Formula: C5 H9 N O3 S
• Calculated formula: C5 H9 N O3 S
• Title of publication: Weak yet directional: supramolecular interactions of thiols unravelled by quantum crystallography.
• Authors of publication: Singh, Ashi; Avinash, Kiran; Pradhan, Amit Kumar; Prajapati, Aditya Kumar; Edwards, Alison J.; Thomas, Sajesh P.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 35
• Pages of publication: 16016 - 16026
• a: 5.0877 ± 0.0002 Å
• b: 5.8827 ± 0.0002 Å
• c: 6.5179 ± 0.0002 Å
• α: 96.464 ± 0.001°
• β: 103.867 ± 0.001°
• γ: 102.09 ± 0.001°
• Cell volume: 182.448 ± 0.011 ų
• Cell temperature: 288 ± 1 K
• Ambient diffraction temperature: 288 ± 1 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0223
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.0411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1446
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No