Information card for entry 2016980

Structure parameters

• Common name: N-methyl-2,4,6-trithiophenobarbital
• Chemical name: 5-ethyl-1-methyl-5-phenyl-2,4,6(1<i>H</i>,3H,5<i>H</i>)-pyrimidinetrithione
• Formula: C13 H14 N2 S3
• Calculated formula: C13 H14 N2 S3
• SMILES: S=C1N(C(=S)C(C(=S)N1)(c1ccccc1)CC)C
• Title of publication: The influence of sulfur substituents on the molecular geometry and packing of thio derivatives of <i>N</i>-methylphenobarbital
• Authors of publication: Janik, Alicja; Olech, Andrzej; Stasiewicz-Urban, Anna; Stadnicka, Katarzyna
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o70 - o75
• a: 13.8686 ± 0.0002 Å
• b: 7.2346 ± 0.0004 Å
• c: 14.9844 ± 0.0005 Å
• α: 90°
• β: 110.681 ± 0.001°
• γ: 90°
• Cell volume: 1406.56 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes