Information card for entry 1575359

Structure parameters

• Formula: C19 H16 S
• Calculated formula: C19 H16 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: 9.4285 ± 0.0008 Å
• b: 10.0829 ± 0.001 Å
• c: 17.059 ± 0.0018 Å
• α: 97.899 ± 0.004°
• β: 90.41 ± 0.003°
• γ: 115.472 ± 0.003°
• Cell volume: 1446.2 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0385
• Weighted residual factors for all reflections included in the refinement: 0.0359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3676
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.85 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No