Information card for entry 2100546

Structure parameters

• Common name: 2-thiouracil
• Chemical name: 2-thioxo-2,3-dihydropyrimidin-4(1H)-one
• Formula: C4 H4 N2 O S
• Calculated formula: C4 H4 N2 O S
• Title of publication: Intra- and intermolecular interactions in small bioactive molecules: cooperative features from experimental and theoretical charge-density analysis
• Authors of publication: Munshi, Parthapratim; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: 612 - 626
• a: 4.2427 ± 0.0004 Å
• b: 5.9648 ± 0.0005 Å
• c: 10.5801 ± 0.001 Å
• α: 105.736 ± 0.005°
• β: 94.912 ± 0.005°
• γ: 91.927 ± 0.004°
• Cell volume: 256.32 ± 0.04 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0149
• Residual factor for significantly intense reflections: 0.0138
• Weighted residual factors for all reflections included in the refinement: 0.0165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.9326
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No