Information card for entry 1575357

Structure parameters

• Formula: C9 H15 N O3 S
• Calculated formula: C9 H15 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: 6.7946 ± 0.0003 Å
• b: 8.7946 ± 0.0005 Å
• c: 17.4457 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1042.48 ± 0.09 ų
• Cell temperature: 108 K
• Ambient diffraction temperature: 108 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0214
• Weighted residual factors for all reflections included in the refinement: 0.0212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2196
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.85 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No