Information card for entry 2311945

Structure parameters

• Common name: 2-thiouracil
• Chemical name: 2-Thiouracil
• Formula: C4 H4 N2 O S
• Calculated formula: C4 H4 N2 O S
• SMILES: C1(=S)NC=CC(=O)N1
• Title of publication: Structural and computational analysis of intermolecular interactions in a new 2-thiouracil polymorph.
• Authors of publication: Fabijanić, Ivana; Matković-Čalogović, Dubravka; Pilepić, Viktor; Sanković, Krešimir
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 12
• Pages of publication: 1078 - 1086
• a: 4.1043 ± 0.0002 Å
• b: 11.0458 ± 0.0004 Å
• c: 12.0465 ± 0.0004 Å
• α: 90°
• β: 93.74 ± 0.003°
• γ: 90°
• Cell volume: 544.97 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No