Information card for entry 4506050

Structure parameters

• Formula: C5 H6 N2 O S
• Calculated formula: C5 H6 N2 O S
• SMILES: S=C1NC(=CC(=O)N1)C
• 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: 4.3405 ± 0.0001 Å
• b: 14.458 ± 0.0005 Å
• c: 9.5743 ± 0.0003 Å
• α: 90°
• β: 90.758 ± 0.003°
• γ: 90°
• Cell volume: 600.78 ± 0.03 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0241
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No