Information card for entry 4506052

Structure parameters

• Formula: C4 H4 N2 S2
• Calculated formula: C4 H4 N2 S2
• SMILES: S=C1NC(=S)NC=C1
• 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: 4.1926 ± 0.0004 Å
• b: 14.5355 ± 0.0011 Å
• c: 9.786 ± 0.0009 Å
• α: 90°
• β: 99.772 ± 0.005°
• γ: 90°
• Cell volume: 587.72 ± 0.09 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• 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: 0.0228
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0247
• Weighted residual factors for all reflections included in the refinement: 0.0247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No