Information card for entry 4506047

Structure parameters

• Formula: C4 H4 N2 O S
• Calculated formula: C4 H4 N2 O S
• SMILES: S=C1NC=CC(=O)N1
• Title of publication: From a Single Molecule to Molecular Crystal Architectures: Structural and Energetic Studies of Selected Uracil Derivatives
• Authors of publication: Jarzembska, Katarzyna N.; Kubsik, Marcin; Kamiński, Radosław; Woźniak, Krzysztof; Dominiak, Paulina M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 2508
• a: 4.2484 ± 0.0003 Å
• b: 5.9704 ± 0.0003 Å
• c: 10.566 ± 0.0006 Å
• α: 105.734 ± 0.005°
• β: 94.894 ± 0.005°
• γ: 91.898 ± 0.005°
• Cell volume: 256.58 ± 0.03 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.012
• Residual factor for significantly intense reflections: 0.012
• Weighted residual factors for significantly intense reflections: 0.0185
• Weighted residual factors for all reflections included in the refinement: 0.0185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.312
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No