Information card for entry 1511816

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: Interplay between Charge Density Distribution, Crystal Structure Energetic Features, and Crystal Morphology of 6-Methyl-2-thiouracil
• Authors of publication: Jarzembska, Katarzyna N.; Kamiński, Radosław; Wenger, Emmanuel; Lecomte, Claude; Dominiak, Paulina M.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 15
• Pages of publication: 7764
• a: 4.3135 ± 0.0007 Å
• b: 14.432 ± 0.003 Å
• c: 9.5548 ± 0.0018 Å
• α: 90°
• β: 91.17 ± 0.006°
• γ: 90°
• Cell volume: 594.69 ± 0.19 ų
• Cell temperature: 10 ± 1 K
• Ambient diffraction temperature: 10 ± 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: 0.0217
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0223
• Weighted residual factors for all reflections included in the refinement: 0.0223
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No