Information card for entry 1575364

Structure parameters

• Formula: C7 H6 O2 S
• Calculated formula: C7 H6 O2 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: 3.8488 ± 0.0005 Å
• b: 6.0156 ± 0.0006 Å
• c: 14.45 ± 0.0016 Å
• α: 91.181 ± 0.004°
• β: 93.062 ± 0.004°
• γ: 92.938 ± 0.004°
• Cell volume: 333.55 ± 0.07 ų
• Cell temperature: 106 ± 2 K
• Ambient diffraction temperature: 106 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0837
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No