Information card for entry 2020973

Structure parameters

• Chemical name: 5-Methyl-2-thiouracil‒2,4-diaminopyrimidine (1/2)
• Formula: C13 H18 N10 O S
• Calculated formula: C13 H18 N10 O S
• SMILES: N1C(=S)NC(=O)C(C)=C1.n1c(N)nc(N)cc1.n1c(N)nc(N)cc1
• 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: 7.7255 ± 0.0009 Å
• b: 9.1381 ± 0.0014 Å
• c: 12.4594 ± 0.0017 Å
• α: 92.241 ± 0.011°
• β: 104.034 ± 0.01°
• γ: 97.248 ± 0.011°
• Cell volume: 844.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes