Information card for entry 2020975

Structure parameters

• Chemical name: 5-Methyl-2-thiouracil‒2,4-diamino-6-phenyl-1,3,5-triazine‒<i>N</i>,<i>N</i>-dimethylformamide (2/2/1)
• Formula: C15.5 H18.5 N7.5 O1.5 S
• Calculated formula: C15.5 H18.5 N7.5 O1.5 S
• SMILES: N1C(=S)NC(=O)C(C)=C1.n1c(N)nc(N)nc1c1ccccc1.C(=O)N(C)C
• 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: 11.1237 ± 0.0013 Å
• b: 19.5259 ± 0.0014 Å
• c: 16.7313 ± 0.0016 Å
• α: 90°
• β: 100.9 ± 0.008°
• γ: 90°
• Cell volume: 3568.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.111
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes