Information card for entry 1574357

Structure parameters

• Formula: C3 H I O S2
• Calculated formula: C3 H I O S2
• SMILES: IC1SC(=O)SC=1
• Title of publication: The origin of synthons and supramolecular motifs: beyond atoms and functional groups.
• Authors of publication: Shukla, Rahul; Aubert, Emmanuel; Brezgunova, Mariya; Lebègue, Sébastien; Fourmigué, Marc; Espinosa, Enrique
• Journal of publication: IUCrJ
• Year of publication: 2025
• Journal volume: 12
• Journal issue: 3
• a: 4.09358 ± 0.0001 Å
• b: 5.63601 ± 0.00016 Å
• c: 6.64675 ± 0.00017 Å
• α: 103.946 ± 0.002°
• β: 91.017 ± 0.002°
• γ: 91.983 ± 0.002°
• Cell volume: 148.687 ± 0.007 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0484
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No