Information card for entry 2020978

Structure parameters

• Chemical name: 5-Methyl-2-thiouracil‒melamine (3/2)
• Formula: C21 H30 N18 O3 S3
• Calculated formula: C21 H30 N18 O3 S3
• Title of publication: Sulfur as hydrogen-bond acceptor in cocrystals of 2-thio-modified thymine
• Authors of publication: Hützler, Wilhelm Maximilian; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 1
• Pages of publication: 21 - 30
• a: 17.6827 ± 0.0007 Å
• b: 17.6827 ± 0.0007 Å
• c: 16.4925 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4466 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes