Information card for entry 1575362

Structure parameters

• Formula: C4 H6 O4 S
• Calculated formula: C4 H6 O4 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: 5.1467 ± 0.0003 Å
• b: 14.1643 ± 0.0008 Å
• c: 16.5915 ± 0.001 Å
• α: 90°
• β: 96.929 ± 0.002°
• γ: 90°
• Cell volume: 1200.68 ± 0.12 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0253
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No